Chemical : PUBCHEM_12618807
Casrn : 12116-28-8 |
MolName : PUBCHEM_12618807 |
MolecularFormula : Mn.CO.CO.CO.C7H7O |
Smiles : CC([O-])=C1C=CC=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn] |
InChI : InChI=1S/C7H8O.3CO.Mn/c1-6(8)7-4-2-3-5-7;3*1-2;/h2-5,8H,1H3;;;;/p-1 |
InChIK : XVVOHXHJKMXSAU-UHFFFAOYSA-M |
CanonicalSyTyLFy : 5129675408b4be1a |
TotalMolweight : 246.1 |
Molweight : 107.132 |
MonoisotopicMass : 107.04969 |
CLogP : -0.4527 |
CLogS : -1.521 |
H Acceptors : 1 |
TotalSurfaceArea : 95.71 |
Relative PSA : 0.1492 |
PolarSurfaceArea : 23.06 |
Druglikeness : -3.3547 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.625 |
Molecular Complexity : 0.7083 |
Fragments : 5 |
Non HAtoms : 8 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 2 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |