(E)-3-hydroxy-2-isoquinolin-2-ium-2-yl-3-(2-nitroanilino)prop-2-enenitrile
Formula:C18H13N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-hydroxy-2-isoquinolin-2-ium-2-yl-3-(2-nitroanilino)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-hydroxy-2-isoquinolin-2-ium-2-yl-3-(2-nitroanilino)prop-2-enenitrile |
| MolecularFormula | C18H13N4O3 |
| Smiles | N#C/C(/[n+]1cc2ccccc2cc1)=C(/Nc(cccc1)c1[N+]([O-])=O)\O |
| InChI | InChI=1S/C18H12N4O3/c19-11-17(21-10-9-13-5-1-2-6-14(13)12-21)18(23)20-15-7-3-4-8-16(15)22(24)25/h1-10,12,20H/p+1 |
| InChIK | JDFUKJHRQKYYKJ-UHFFFAOYSA-O |
| TotalMolweight | 333.326 |
| Molweight | 333.326 |
| MonoisotopicMass | 333.098766 |
| CLogP | -1.8196 |
| CLogS | -6.09 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 251.03 |
| Relative PSA | 0.28403 |
| PolarSurfaceArea | 105.75 |
| Druglikeness | -9.5624 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; aromatic nitro |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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