(E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
Formula:C13H14N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoic acid |
| MolecularFormula | C13H14N2O4 |
| Smiles | [O-][N+](c(cc(/C=C/C(O)=O)cc1)c1N1CCCC1)=O |
| InChI | InChI=1S/C13H14N2O4/c16-13(17)6-4-10-3-5-11(12(9-10)15(18)19)14-7-1-2-8-14/h3-6,9H,1-2,7-8H2,(H,16,17) |
| InChIK | UDLTYRICBOUKIU-UHFFFAOYSA-N |
| TotalMolweight | 262.264 |
| Molweight | 262.264 |
| MonoisotopicMass | 262.095358 |
| CLogP | 1.0433 |
| CLogS | -3.181 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 199.37 |
| Relative PSA | 0.3015 |
| PolarSurfaceArea | 86.36 |
| Druglikeness | -2.2387 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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