[(E)-(2-benzyl-5-chloro-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ylidene)amino] hydrogen sulfate
Formula:C17H14N3O4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
[(E)-(2-benzyl-5-chloro-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ylidene)amino] hydrogen sulfate is a drug-like molecule.
| MolName | [(E)-(2-benzyl-5-chloro-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ylidene)amino] hydrogen sulfate |
| MolecularFormula | C17H14N3O4ClS |
| Smiles | OS(O/N=C(\CC1)/c(cc2)c3n1c(Cc1ccccc1)nc3c2Cl)(=O)=O |
| InChI | InChI=1S/C17H14ClN3O4S/c18-13-7-6-12-14(20-25-26(22,23)24)8-9-21-15(19-16(13)17(12)21)10-11-4-2-1-3-5-11/h1-7H,8-10H2,(H,22,23,24) |
| InChIK | KNPTVKDAFQQPEA-UHFFFAOYSA-N |
| TotalMolweight | 391.834 |
| Molweight | 391.834 |
| MonoisotopicMass | 391.039354 |
| CLogP | 3.9045 |
| CLogS | -2.884 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 266.68 |
| Relative PSA | 0.30385 |
| PolarSurfaceArea | 102.16 |
| Druglikeness | 3.6567 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 6 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [(E)-(2-benzyl-5-chloro-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ylidene)amino] hydrogen sulfate | 2 - [(E)-(2-benzyl-5-chloro-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ylidene)amino] hydrogen sulfate
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