(E)-3-[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]prop-2-enoic acid
Formula:C15H10NO4BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]prop-2-enoic acid |
| MolecularFormula | C15H10NO4BrS |
| Smiles | [O-][N+](c(cc(/C=C/C(O)=O)cc1)c1Sc(cc1)ccc1Br)=O |
| InChI | InChI=1S/C15H10BrNO4S/c16-11-3-5-12(6-4-11)22-14-7-1-10(2-8-15(18)19)9-13(14)17(20)21/h1-9H,(H,18,19) |
| InChIK | ZGKNZSRLLAQTFL-UHFFFAOYSA-N |
| TotalMolweight | 380.217 |
| Molweight | 380.217 |
| MonoisotopicMass | 378.95139 |
| CLogP | 3.0986 |
| CLogS | -5.079 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 243.41 |
| Relative PSA | 0.30422 |
| PolarSurfaceArea | 108.42 |
| Druglikeness | -6.2307 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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