2-[[(Z)-benzylideneamino]-phenylcarbamoyl]-6-nitrobenzoic acid
Formula:C21H15N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[(Z)-benzylideneamino]-phenylcarbamoyl]-6-nitrobenzoic acid is a drug-like molecule.
| MolName | 2-[[(Z)-benzylideneamino]-phenylcarbamoyl]-6-nitrobenzoic acid |
| MolecularFormula | C21H15N3O5 |
| Smiles | [O-][N+](c1c(C(O)=O)c(C(N(c2ccccc2)/N=C\c2ccccc2)=O)ccc1)=O |
| InChI | InChI=1S/C21H15N3O5/c25-20(17-12-7-13-18(24(28)29)19(17)21(26)27)23(16-10-5-2-6-11-16)22-14-15-8-3-1-4-9-15/h1-14H,(H,26,27) |
| InChIK | HCNBRFVUKRJHGP-UHFFFAOYSA-N |
| TotalMolweight | 389.366 |
| Molweight | 389.366 |
| MonoisotopicMass | 389.101172 |
| CLogP | 3.6177 |
| CLogS | -4.904 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 293.36 |
| Relative PSA | 0.28859 |
| PolarSurfaceArea | 115.79 |
| Druglikeness | -1.6115 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.44828 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - 2-[[(Z)-benzylideneamino]-phenylcarbamoyl]-6-nitrobenzoic acid | 2 - 2-[[(Z)-benzylideneamino]-phenylcarbamoyl]-6-nitrobenzoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off