(E)-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
Formula:C16H13NO5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid |
| MolecularFormula | C16H13NO5 |
| Smiles | [O-][N+](c1ccc(COc2ccc(/C=C/C(O)=O)cc2)cc1)=O |
| InChI | InChI=1S/C16H13NO5/c18-16(19)10-5-12-3-8-15(9-4-12)22-11-13-1-6-14(7-2-13)17(20)21/h1-10H,11H2,(H,18,19) |
| InChIK | ZUDRZKWAUVPDHR-UHFFFAOYSA-N |
| TotalMolweight | 299.281 |
| Molweight | 299.281 |
| MonoisotopicMass | 299.079374 |
| CLogP | 1.9004 |
| CLogS | -3.8 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 231.05 |
| Relative PSA | 0.28808 |
| PolarSurfaceArea | 92.35 |
| Druglikeness | -5.0453 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.72727 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| AcidicOxygens | 2 |
| StereoCon |
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