N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-2-nitroaniline
Formula:C11H8N3O2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-2-nitroaniline is a drug-like molecule.
| MolName | N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-2-nitroaniline |
| MolecularFormula | C11H8N3O2BrS |
| Smiles | [O-][N+](c(cccc1)c1N/N=C/c(s1)ccc1Br)=O |
| InChI | InChI=1S/C11H8BrN3O2S/c12-11-6-5-8(18-11)7-13-14-9-3-1-2-4-10(9)15(16)17/h1-7,14H |
| InChIK | DIKPRHICCVRALH-UHFFFAOYSA-N |
| TotalMolweight | 326.174 |
| Molweight | 326.174 |
| MonoisotopicMass | 324.952058 |
| CLogP | 4.7158 |
| CLogS | -4.47 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 207.48 |
| Relative PSA | 0.35546 |
| PolarSurfaceArea | 98.45 |
| Druglikeness | -4.933 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-2-nitroaniline | 2 - N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-2-nitroaniline
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