[2-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
Formula:C22H14N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is a drug-like molecule.
| MolName | [2-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate |
| MolecularFormula | C22H14N4O5 |
| Smiles | N#Cc(cc1)ccc1C(N/N=C\c(cccc1)c1OC(c(cc1)ccc1[N+]([O-])=O)=O)=O |
| InChI | InChI=1S/C22H14N4O5/c23-13-15-5-7-16(8-6-15)21(27)25-24-14-18-3-1-2-4-20(18)31-22(28)17-9-11-19(12-10-17)26(29)30/h1-12,14H,(H,25,27) |
| InChIK | HZWZBMQOVQPKTD-UHFFFAOYSA-N |
| TotalMolweight | 414.376 |
| Molweight | 414.376 |
| MonoisotopicMass | 414.096421 |
| CLogP | 3.5461 |
| CLogS | -6.424 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 319.88 |
| Relative PSA | 0.32209 |
| PolarSurfaceArea | 137.37 |
| Druglikeness | -5.3681 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64516 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [2-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate | 2 - [2-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
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