N-[(E)-[(4-bromophenyl)-phenylmethylidene]amino]-2,4-dinitroaniline
Formula:C19H13N4O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-[(4-bromophenyl)-phenylmethylidene]amino]-2,4-dinitroaniline is a drug-like molecule.
| MolName | N-[(E)-[(4-bromophenyl)-phenylmethylidene]amino]-2,4-dinitroaniline |
| MolecularFormula | C19H13N4O4Br |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C(\c1ccccc1)/c(cc1)ccc1Br)=O |
| InChI | InChI=1S/C19H13BrN4O4/c20-15-8-6-14(7-9-15)19(13-4-2-1-3-5-13)22-21-17-11-10-16(23(25)26)12-18(17)24(27)28/h1-12,21H |
| InChIK | JAGVPBGFOWXWKA-UHFFFAOYSA-N |
| TotalMolweight | 441.24 |
| Molweight | 441.24 |
| MonoisotopicMass | 440.012017 |
| CLogP | 4.9196 |
| CLogS | -6.679 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 293.18 |
| Relative PSA | 0.28587 |
| PolarSurfaceArea | 116.03 |
| Druglikeness | -5.9234 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - N-[(E)-[(4-bromophenyl)-phenylmethylidene]amino]-2,4-dinitroaniline | 2 - N-[(E)-[(4-bromophenyl)-phenylmethylidene]amino]-2,4-dinitroaniline
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