(2E,5E)-2,5-bis[[4-[5-(4-chlorophenyl)triazol-1-yl]phenyl]methylidene]cyclopentan-1-one
Formula:C35H24N6OCl2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(2E,5E)-2,5-bis[[4-[5-(4-chlorophenyl)triazol-1-yl]phenyl]methylidene]cyclopentan-1-one is not a drug-like molecule.
| MolName | (2E,5E)-2,5-bis[[4-[5-(4-chlorophenyl)triazol-1-yl]phenyl]methylidene]cyclopentan-1-one |
| MolecularFormula | C35H24N6OCl2 |
| Smiles | O=C(/C(/CC1)=C/c(cc2)ccc2-n2nncc2-c(cc2)ccc2Cl)/C1=C/c(cc1)ccc1-n1nncc1-c(cc1)ccc1Cl |
| InChI | InChI=1S/C35H24Cl2N6O/c36-29-11-7-25(8-12-29)33-21-38-40-42(33)31-15-1-23(2-16-31)19-27-5-6-28(35(27)44)20-24-3-17-32(18-4-24)43-34(22-39-41-43)26-9-13-30(37)14-10-26/h1-4,7-22H,5-6H2 |
| InChIK | WHWPUJSXZFIKQD-UHFFFAOYSA-N |
| TotalMolweight | 615.523 |
| Molweight | 615.523 |
| MonoisotopicMass | 614.138863 |
| CLogP | 6.8372 |
| CLogS | -8.796 |
| H Acceptors | 7 |
| TotalSurfaceArea | 457.53 |
| Relative PSA | 0.15444 |
| PolarSurfaceArea | 78.49 |
| Druglikeness | -2.5895 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61364 |
| Fragments | 1 |
| Non HAtoms | 44 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 7 |
| Small Rings | 7 |
| Aromatic Rings | 6 |
| Aromatic Atoms | 34 |
| Sp3Atoms | 2 |
| Symmetricatoms | 25 |
| Aromatic Nitrogens | 6 |
| StereoCon |
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