N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-3-hydroxy-4-iodobenzamide
Formula:C18H13N4O2I
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-3-hydroxy-4-iodobenzamide is a drug-like molecule.
| MolName | N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-3-hydroxy-4-iodobenzamide |
| MolecularFormula | C18H13N4O2I |
| Smiles | N#CCn1c(cccc2)c2c(/C=N\NC(c(cc2)cc(O)c2I)=O)c1 |
| InChI | InChI=1S/C18H13IN4O2/c19-15-6-5-12(9-17(15)24)18(25)22-21-10-13-11-23(8-7-20)16-4-2-1-3-14(13)16/h1-6,9-11,24H,8H2,(H,22,25) |
| InChIK | DIANFLLPNXUZPD-UHFFFAOYSA-N |
| TotalMolweight | 444.227 |
| Molweight | 444.227 |
| MonoisotopicMass | 444.008324 |
| CLogP | 2.9668 |
| CLogS | -4.782 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 278.89 |
| Relative PSA | 0.24935 |
| PolarSurfaceArea | 90.41 |
| Druglikeness | 2.2221 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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