Chemical : PUBCHEM_54607231
Casrn : 61307-25-3 |
MolName : PUBCHEM_54607231 |
MolecularFormula : I.C35H32N2O2 |
Smiles : C[n+]1c(Cc(cc2)ccc2Oc(cc(Cc2[n+](C)ccc3ccccc23)cc2)c2OC)c2ccccc2cc1.[I-] |
InChI : InChI=1S/C35H32N2O2.HI/c1-36-20-18-27-8-4-6-10-30(27)32(36)22-25-12-15-29(16-13-25)39-35-24-26(14-17-34(35)38-3)23-33-31-11-7-5-9-28(31)19-21-37(33)2;/h4-21,24H,22-23H2,1-3H3;1H/q+2;/p-1 |
InChIK : GFGHVKPYDPWNDX-UHFFFAOYSA-M |
CanonicalSyTyLFy : 5432c88d112e7cd3 |
TotalMolweight : 639.551 |
Molweight : 512.651 |
MonoisotopicMass : 512.246378 |
CLogP : -0.7352 |
CLogS : -8.349 |
H Acceptors : 4 |
TotalSurfaceArea : 400.64 |
Relative PSA : 0.063698 |
PolarSurfaceArea : 26.22 |
Druglikeness : -2.1185 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.51282 |
Molecula Flexibility : 0.46492 |
Molecular Complexity : 0.88608 |
Fragments : 2 |
Non HAtoms : 39 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 7 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 6 |
Aromatic Atoms : 32 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |