4-[(3E)-3-benzylidene-5-(4-chlorophenyl)-2-oxopyrrol-1-yl]-2-chlorobenzoic acid
Formula:C24H15NO3Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(3E)-3-benzylidene-5-(4-chlorophenyl)-2-oxopyrrol-1-yl]-2-chlorobenzoic acid is not a drug-like molecule.
| MolName | 4-[(3E)-3-benzylidene-5-(4-chlorophenyl)-2-oxopyrrol-1-yl]-2-chlorobenzoic acid |
| MolecularFormula | C24H15NO3Cl2 |
| Smiles | OC(c(ccc(N(C(c(cc1)ccc1Cl)=C/C1=C\c2ccccc2)C1=O)c1)c1Cl)=O |
| InChI | InChI=1S/C24H15Cl2NO3/c25-18-8-6-16(7-9-18)22-13-17(12-15-4-2-1-3-5-15)23(28)27(22)19-10-11-20(24(29)30)21(26)14-19/h1-14H,(H,29,30) |
| InChIK | MHCWSDKXYMVVIY-UHFFFAOYSA-N |
| TotalMolweight | 436.293 |
| Molweight | 436.293 |
| MonoisotopicMass | 435.042898 |
| CLogP | 5.7249 |
| CLogS | -6.509 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 311.69 |
| Relative PSA | 0.13709 |
| PolarSurfaceArea | 57.61 |
| Druglikeness | 2.9805 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-[(3E)-3-benzylidene-5-(4-chlorophenyl)-2-oxopyrrol-1-yl]-2-chlorobenzoic acid | 2 - 4-[(3E)-3-benzylidene-5-(4-chlorophenyl)-2-oxopyrrol-1-yl]-2-chlorobenzoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off