4-[(2Z)-2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]hydrazinyl]benzoic acid
Formula:C18H19N3O2Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
4-[(2Z)-2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]hydrazinyl]benzoic acid is not a drug-like molecule.
| MolName | 4-[(2Z)-2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]hydrazinyl]benzoic acid |
| MolecularFormula | C18H19N3O2Cl2 |
| Smiles | OC(c(cc1)ccc1N/N=C\c(cc1)ccc1N(CCCl)CCCl)=O |
| InChI | InChI=1S/C18H19Cl2N3O2/c19-9-11-23(12-10-20)17-7-1-14(2-8-17)13-21-22-16-5-3-15(4-6-16)18(24)25/h1-8,13,22H,9-12H2,(H,24,25) |
| InChIK | QMJQZMRLWXVMAN-UHFFFAOYSA-N |
| TotalMolweight | 380.274 |
| Molweight | 380.274 |
| MonoisotopicMass | 379.085431 |
| CLogP | 5.4936 |
| CLogS | -4.6 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 289.52 |
| Relative PSA | 0.18189 |
| PolarSurfaceArea | 64.93 |
| Druglikeness | 5.3671 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 9 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 7 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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