[2-[(Z)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate
Formula:C28H19N5O8
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[(Z)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate is not a drug-like molecule.
| MolName | [2-[(Z)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate |
| MolecularFormula | C28H19N5O8 |
| Smiles | [O-][N+](c1cc(C(Oc2c(/C=N\NC(c(cc3)ccc3NC(c3ccccc3)=O)=O)cccc2)=O)cc([N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C28H19N5O8/c34-26(18-6-2-1-3-7-18)30-22-12-10-19(11-13-22)27(35)31-29-17-20-8-4-5-9-25(20)41-28(36)21-14-23(32(37)38)16-24(15-21)33(39)40/h1-17H,(H,30,34)(H,31,35) |
| InChIK | BSNYTUVFFIDIAX-UHFFFAOYSA-N |
| TotalMolweight | 553.486 |
| Molweight | 553.486 |
| MonoisotopicMass | 553.123365 |
| CLogP | 3.9364 |
| CLogS | -7.623 |
| H Acceptors | 13 |
| H Donors | 2 |
| TotalSurfaceArea | 410.81 |
| Relative PSA | 0.35148 |
| PolarSurfaceArea | 188.5 |
| Druglikeness | -0.5834 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.56098 |
| Fragments | 1 |
| Non HAtoms | 41 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 10 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 3 |
| Symmetricatoms | 9 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - [2-[(Z)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate | 2 - [2-[(Z)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off