[4-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate
Formula:C21H15N5O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate is not a drug-like molecule.
| MolName | [4-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate |
| MolecularFormula | C21H15N5O7 |
| Smiles | Nc(cc1)ccc1C(N/N=C\c(cc1)ccc1OC(c1cc([N+]([O-])=O)cc([N+]([O-])=O)c1)=O)=O |
| InChI | InChI=1S/C21H15N5O7/c22-16-5-3-14(4-6-16)20(27)24-23-12-13-1-7-19(8-2-13)33-21(28)15-9-17(25(29)30)11-18(10-15)26(31)32/h1-12H,22H2,(H,24,27) |
| InChIK | CPXNWEDCYMZQFM-UHFFFAOYSA-N |
| TotalMolweight | 449.378 |
| Molweight | 449.378 |
| MonoisotopicMass | 449.09715 |
| CLogP | 2.1116 |
| CLogS | -6.187 |
| H Acceptors | 12 |
| H Donors | 2 |
| TotalSurfaceArea | 330.36 |
| Relative PSA | 0.40913 |
| PolarSurfaceArea | 185.42 |
| Druglikeness | -1.1021 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.60606 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 9 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - [4-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate | 2 - [4-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off