N-[(Z)-(2-chloro-1-phenylindol-3-yl)methylideneamino]-2,4-dinitroaniline
Formula:C21H14N5O4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(2-chloro-1-phenylindol-3-yl)methylideneamino]-2,4-dinitroaniline is not a drug-like molecule.
| MolName | N-[(Z)-(2-chloro-1-phenylindol-3-yl)methylideneamino]-2,4-dinitroaniline |
| MolecularFormula | C21H14N5O4Cl |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C\c(c(cccc1)c1n1-c2ccccc2)c1Cl)=O |
| InChI | InChI=1S/C21H14ClN5O4/c22-21-17(13-23-24-18-11-10-15(26(28)29)12-20(18)27(30)31)16-8-4-5-9-19(16)25(21)14-6-2-1-3-7-14/h1-13,24H |
| InChIK | AWKCSEAUFJEXAL-UHFFFAOYSA-N |
| TotalMolweight | 435.826 |
| Molweight | 435.826 |
| MonoisotopicMass | 435.073432 |
| CLogP | 5.2029 |
| CLogS | -8.382 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 315.56 |
| Relative PSA | 0.28736 |
| PolarSurfaceArea | 120.96 |
| Druglikeness | -1.7195 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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