(E)-3-[3-[(4-nitrophenyl)carbamoylamino]phenyl]prop-2-enoic acid
Formula:C16H13N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[3-[(4-nitrophenyl)carbamoylamino]phenyl]prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-[3-[(4-nitrophenyl)carbamoylamino]phenyl]prop-2-enoic acid |
| MolecularFormula | C16H13N3O5 |
| Smiles | [O-][N+](c(cc1)ccc1NC(Nc1cc(/C=C/C(O)=O)ccc1)=O)=O |
| InChI | InChI=1S/C16H13N3O5/c20-15(21)9-4-11-2-1-3-13(10-11)18-16(22)17-12-5-7-14(8-6-12)19(23)24/h1-10H,(H,20,21)(H2,17,18,22) |
| InChIK | ROVJSKJGWPHSSS-UHFFFAOYSA-N |
| TotalMolweight | 327.295 |
| Molweight | 327.295 |
| MonoisotopicMass | 327.085522 |
| CLogP | 1.6937 |
| CLogS | -4.487 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 247.96 |
| Relative PSA | 0.37312 |
| PolarSurfaceArea | 124.25 |
| Druglikeness | -3.479 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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