2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]pentanedioic acid
Formula:C14H14N2O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]pentanedioic acid is a drug-like molecule.
| MolName | 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]pentanedioic acid |
| MolecularFormula | C14H14N2O7 |
| Smiles | [O-][N+](c1ccc(/C=C/C(NC(CCC(O)=O)C(O)=O)=O)cc1)=O |
| InChI | InChI=1S/C14H14N2O7/c17-12(15-11(14(20)21)6-8-13(18)19)7-3-9-1-4-10(5-2-9)16(22)23/h1-5,7,11H,6,8H2,(H,15,17)(H,18,19)(H,20,21)/t11-/m0/s1 |
| InChIK | FOYSBWRPNRCPRI-NSHDSACASA-N |
| TotalMolweight | 322.272 |
| Molweight | 322.272 |
| MonoisotopicMass | 322.080103 |
| CLogP | -0.3722 |
| CLogS | -2.619 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 240.86 |
| Relative PSA | 0.44507 |
| PolarSurfaceArea | 149.52 |
| Druglikeness | -15.87 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 3 |
| StereoCon | racemate |
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1 - 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]pentanedioic acid | 2 - 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]pentanedioic acid
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