(Z)-4-[2-(4-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid
Formula:C12H12NO3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-4-[2-(4-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (Z)-4-[2-(4-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid |
| MolecularFormula | C12H12NO3Cl |
| Smiles | OC(/C=C\C(NCCc(cc1)ccc1Cl)=O)=O |
| InChI | InChI=1S/C12H12ClNO3/c13-10-3-1-9(2-4-10)7-8-14-11(15)5-6-12(16)17/h1-6H,7-8H2,(H,14,15)(H,16,17) |
| InChIK | ASNQTQOSQYVBIA-UHFFFAOYSA-N |
| TotalMolweight | 253.684 |
| Molweight | 253.684 |
| MonoisotopicMass | 253.050571 |
| CLogP | 1.4891 |
| CLogS | -2.409 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 196.01 |
| Relative PSA | 0.25835 |
| PolarSurfaceArea | 66.4 |
| Druglikeness | 1.7748 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.76471 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (Z)-4-[2-(4-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid | 2 - (Z)-4-[2-(4-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off