(E)-3-[4-amino-3-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid
Formula:C12H11NO4
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(E)-3-[4-amino-3-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-[4-amino-3-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid |
| MolecularFormula | C12H11NO4 |
| Smiles | Nc1c(/C=C/C(O)=O)cc(/C=C/C(O)=O)cc1 |
| InChI | InChI=1S/C12H11NO4/c13-10-4-1-8(2-5-11(14)15)7-9(10)3-6-12(16)17/h1-7H,13H2,(H,14,15)(H,16,17) |
| InChIK | PUHVMNCGIAWEDX-UHFFFAOYSA-N |
| TotalMolweight | 233.222 |
| Molweight | 233.222 |
| MonoisotopicMass | 233.068809 |
| CLogP | 0.6109 |
| CLogS | -2.458 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 182.98 |
| Relative PSA | 0.36917 |
| PolarSurfaceArea | 100.62 |
| Druglikeness | 0.34327 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-[4-amino-3-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid | 2 - (E)-3-[4-amino-3-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off