(E)-4-[(7-chloro-9H-fluoren-2-yl)amino]-4-oxobut-2-enoic acid
Formula:C17H12NO3Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-4-[(7-chloro-9H-fluoren-2-yl)amino]-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-[(7-chloro-9H-fluoren-2-yl)amino]-4-oxobut-2-enoic acid |
| MolecularFormula | C17H12NO3Cl |
| Smiles | OC(/C=C/C(Nc(cc1)cc(C2)c1-c(cc1)c2cc1Cl)=O)=O |
| InChI | InChI=1S/C17H12ClNO3/c18-12-1-3-14-10(8-12)7-11-9-13(2-4-15(11)14)19-16(20)5-6-17(21)22/h1-6,8-9H,7H2,(H,19,20)(H,21,22) |
| InChIK | NTGXJXGENPKNAO-UHFFFAOYSA-N |
| TotalMolweight | 313.739 |
| Molweight | 313.739 |
| MonoisotopicMass | 313.050571 |
| CLogP | 3.3679 |
| CLogS | -5.192 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 228.51 |
| Relative PSA | 0.22161 |
| PolarSurfaceArea | 66.4 |
| Druglikeness | 1.1339 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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