(E)-3-[3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]prop-2-enoic acid
Formula:C17H14NO4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-[3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-[3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]prop-2-enoic acid |
| MolecularFormula | C17H14NO4Cl |
| Smiles | OC(/C=C/c1cccc(N(C(C2C3CC(Cl)=CC2)=O)C3=O)c1)=O |
| InChI | InChI=1S/C17H14ClNO4/c18-11-5-6-13-14(9-11)17(23)19(16(13)22)12-3-1-2-10(8-12)4-7-15(20)21/h1-5,7-8,13-14H,6,9H2,(H,20,21) |
| InChIK | ANBPDQVBHMMILL-UHFFFAOYSA-N |
| TotalMolweight | 331.754 |
| Molweight | 331.754 |
| MonoisotopicMass | 331.061136 |
| CLogP | 1.9058 |
| CLogS | -4.094 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 235.31 |
| Relative PSA | 0.23701 |
| PolarSurfaceArea | 74.68 |
| Druglikeness | 4.2417 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 2 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
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1 - (E)-3-[3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]prop-2-enoic acid | 2 - (E)-3-[3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]prop-2-enoic acid
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