(E)-3-(10-chloroanthracen-9-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
Formula:C24H19N4Cl
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
(E)-3-(10-chloroanthracen-9-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-3-(10-chloroanthracen-9-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile |
| MolecularFormula | C24H19N4Cl |
| Smiles | N#C/C(/c1nnc2n1CCCCC2)=C\c(c1ccccc11)c(cccc2)c2c1Cl |
| InChI | InChI=1S/C24H19ClN4/c25-23-19-10-5-3-8-17(19)21(18-9-4-6-11-20(18)23)14-16(15-26)24-28-27-22-12-2-1-7-13-29(22)24/h3-6,8-11,14H,1-2,7,12-13H2 |
| InChIK | AAKHXVUFKFPWDU-UHFFFAOYSA-N |
| TotalMolweight | 398.896 |
| Molweight | 398.896 |
| MonoisotopicMass | 398.129823 |
| CLogP | 5.9063 |
| CLogS | -5.622 |
| H Acceptors | 4 |
| TotalSurfaceArea | 306.08 |
| Relative PSA | 0.13843 |
| PolarSurfaceArea | 54.5 |
| Druglikeness | -5.7529 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.41379 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 5 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 3 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-(10-chloroanthracen-9-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile | 2 - (E)-3-(10-chloroanthracen-9-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
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