(E)-3-(4-chlorophenyl)-2-[(cyclopropylamino)methyl]prop-2-enoic acid
Formula:C13H14NO2Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-chlorophenyl)-2-[(cyclopropylamino)methyl]prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-(4-chlorophenyl)-2-[(cyclopropylamino)methyl]prop-2-enoic acid |
| MolecularFormula | C13H14NO2Cl |
| Smiles | OC(/C(/CNC1CC1)=C/c(cc1)ccc1Cl)=O |
| InChI | InChI=1S/C13H14ClNO2/c14-11-3-1-9(2-4-11)7-10(13(16)17)8-15-12-5-6-12/h1-4,7,12,15H,5-6,8H2,(H,16,17) |
| InChIK | KYFPYLAEPDNOHT-UHFFFAOYSA-N |
| TotalMolweight | 251.712 |
| Molweight | 251.712 |
| MonoisotopicMass | 251.071306 |
| CLogP | 0.8519 |
| CLogS | -3.108 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 189.23 |
| Relative PSA | 0.1987 |
| PolarSurfaceArea | 49.33 |
| Druglikeness | 2.6193 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 3 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-(4-chlorophenyl)-2-[(cyclopropylamino)methyl]prop-2-enoic acid | 2 - (E)-3-(4-chlorophenyl)-2-[(cyclopropylamino)methyl]prop-2-enoic acid
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