N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-2,4-dinitroaniline
Formula:C11H7N4O4BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-2,4-dinitroaniline is a drug-like molecule.
| MolName | N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-2,4-dinitroaniline |
| MolecularFormula | C11H7N4O4BrS |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C\c(s1)ccc1Br)=O |
| InChI | InChI=1S/C11H7BrN4O4S/c12-11-4-2-8(21-11)6-13-14-9-3-1-7(15(17)18)5-10(9)16(19)20/h1-6,14H |
| InChIK | HCEMYNQHHJVWQE-UHFFFAOYSA-N |
| TotalMolweight | 371.171 |
| Molweight | 371.171 |
| MonoisotopicMass | 369.937137 |
| CLogP | 3.7942 |
| CLogS | -4.93 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 231.15 |
| Relative PSA | 0.45066 |
| PolarSurfaceArea | 144.27 |
| Druglikeness | -4.933 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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