N-[(Z)-[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-4-nitroaniline
Formula:C15H12N3O2Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-4-nitroaniline is a drug-like molecule.
| MolName | N-[(Z)-[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-4-nitroaniline |
| MolecularFormula | C15H12N3O2Cl |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C\C=C\c(cc1)ccc1Cl)=O |
| InChI | InChI=1S/C15H12ClN3O2/c16-13-5-3-12(4-6-13)2-1-11-17-18-14-7-9-15(10-8-14)19(20)21/h1-11,18H |
| InChIK | DZWNNALTVJRAGZ-UHFFFAOYSA-N |
| TotalMolweight | 301.732 |
| Molweight | 301.732 |
| MonoisotopicMass | 301.061804 |
| CLogP | 4.5436 |
| CLogS | -4.637 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 234.83 |
| Relative PSA | 0.22736 |
| PolarSurfaceArea | 70.21 |
| Druglikeness | -3.0391 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.7619 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-4-nitroaniline | 2 - N-[(Z)-[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-4-nitroaniline
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