5-nitro-6-(2-phenylethenyl)-4-[(E)-2-phenylethenyl]benzene-1,3-diamine
Formula:C22H19N3O2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
5-nitro-6-(2-phenylethenyl)-4-[(E)-2-phenylethenyl]benzene-1,3-diamine is a drug-like molecule.
| MolName | 5-nitro-6-(2-phenylethenyl)-4-[(E)-2-phenylethenyl]benzene-1,3-diamine |
| MolecularFormula | C22H19N3O2 |
| Smiles | Nc1c(/C=C/c2ccccc2)c([N+]([O-])=O)c(C=Cc2ccccc2)c(N)c1 |
| InChI | InChI=1S/C22H19N3O2/c23-20-15-21(24)19(14-12-17-9-5-2-6-10-17)22(25(26)27)18(20)13-11-16-7-3-1-4-8-16/h1-15H,23-24H2 |
| InChIK | DEBLDHNXANPLEN-UHFFFAOYSA-N |
| TotalMolweight | 357.412 |
| Molweight | 357.412 |
| MonoisotopicMass | 357.147727 |
| CLogP | 3.7974 |
| CLogS | -6.5 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 286.49 |
| Relative PSA | 0.21278 |
| PolarSurfaceArea | 97.86 |
| Druglikeness | -6.6191 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; 1,3-diamino-aryl |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amines | 2 |
| Aromatic Amines | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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