Chemical : Magnesiumato [8-carboxy-12-(2-carboxyethyl)-10-(carboxymethyl)-18-ethenyl-3-ethyl-7,13,17-trimethyl-12,13-dihydro-2H-porphin-24-id-2-ylidene]methanolatato
Casrn : 12643-03-7 |
MolName : Magnesiumato [8-carboxy-12-(2-carboxyethyl)-10-(carboxymethyl)-18-ethenyl-3-ethyl-7,13,17-trimethyl-12,13-dihydro-2H-porphin-24-id-2-ylidene]methanolatato |
MolecularFormula : Mg.C34H32N4O7 |
Smiles : CCC1=C(C=C(C(C)=C2C(O)=O)N=C2/C(/CC(O)=O)=C(\C(CCC(O)=O)C2C)/N=C2C=C(C(C)=C2C=C)[N-]C2=C2)N=C2C1=C[O-].[Mg+2] |
InChI : InChI=1S/C34H34N4O7.Mg/c1-6-18-15(3)23-11-24-16(4)20(8-9-29(40)41)32(37-24)21(10-30(42)43)33-31(34(44)45)17(5)25(38-33)12-27-19(7-2)22(14-39)28(36-27)13-26(18)35-23;/h6,11-14,16,20H,1,7-10H2,2-5H3,(H5,35,36,37,38,39,40,41,42,43,44,45);/q;+2/p-2/t16?,20-;/ |
InChIK : XYVUTWHYXOKLHS-NEXUVNJBSA-L |
CanonicalSyTyLFy : 1f71cc86c17a9ef5 |
TotalMolweight : 632.954 |
Molweight : 608.649 |
MonoisotopicMass : 608.227101 |
CLogP : 0.4918 |
CLogS : -5.136 |
H Acceptors : 11 |
H Donors : 3 |
TotalSurfaceArea : 438.88 |
Relative PSA : 0.2899 |
PolarSurfaceArea : 172.04 |
Druglikeness : -0.63182 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : twice activated DB |
Shape Index : 0.35556 |
Molecula Flexibility : 0.24837 |
Molecular Complexity : 1.0272 |
Fragments : 2 |
Non HAtoms : 45 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
StereoCenters : 2 |
Rotatable Bond : 8 |
Rings Closures : 5 |
Small Rings : 4 |
Sp3Atoms : 14 |
BasicNitrogens : 3 |
AcidicOxygens : 3 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
2 Click to Load Molecule - Magnesiumato [8-carboxy-12-(2-carboxyethyl)-10-(carboxymethyl)-18-ethenyl-3-ethyl-7,13,17-trimethyl-12,13-dihydro-2H-porphin-24-id-2-ylidene]methanolatato
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