[(Z)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino] 4-chlorobenzoate
Formula:C18H16N3O4Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(Z)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino] 4-chlorobenzoate is a drug-like molecule.
| MolName | [(Z)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino] 4-chlorobenzoate |
| MolecularFormula | C18H16N3O4Cl |
| Smiles | [O-][N+](c(cc(/C=N\OC(c(cc1)ccc1Cl)=O)cc1)c1N1CCCC1)=O |
| InChI | InChI=1S/C18H16ClN3O4/c19-15-6-4-14(5-7-15)18(23)26-20-12-13-3-8-16(17(11-13)22(24)25)21-9-1-2-10-21/h3-8,11-12H,1-2,9-10H2 |
| InChIK | MLBYCNSVHWRVMY-UHFFFAOYSA-N |
| TotalMolweight | 373.795 |
| Molweight | 373.795 |
| MonoisotopicMass | 373.082934 |
| CLogP | 4.0935 |
| CLogS | -5.689 |
| H Acceptors | 7 |
| TotalSurfaceArea | 276.46 |
| Relative PSA | 0.24785 |
| PolarSurfaceArea | 87.72 |
| Druglikeness | -5.7377 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [(Z)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino] 4-chlorobenzoate | 2 - [(Z)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino] 4-chlorobenzoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off