[(E)-(5-chloro-2-naphthalen-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ylidene)amino] hydrogen sulfate
Formula:C20H14N3O4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
[(E)-(5-chloro-2-naphthalen-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ylidene)amino] hydrogen sulfate is not a drug-like molecule.
| MolName | [(E)-(5-chloro-2-naphthalen-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ylidene)amino] hydrogen sulfate |
| MolecularFormula | C20H14N3O4ClS |
| Smiles | OS(O/N=C(\CC1)/c(cc2)c3n1c(-c1cc4ccccc4cc1)nc3c2Cl)(=O)=O |
| InChI | InChI=1S/C20H14ClN3O4S/c21-16-8-7-15-17(23-28-29(25,26)27)9-10-24-19(15)18(16)22-20(24)14-6-5-12-3-1-2-4-13(12)11-14/h1-8,11H,9-10H2,(H,25,26,27) |
| InChIK | OFYYXJOWKGMJQH-UHFFFAOYSA-N |
| TotalMolweight | 427.867 |
| Molweight | 427.867 |
| MonoisotopicMass | 427.039354 |
| CLogP | 5.0365 |
| CLogS | -5.64 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 287.52 |
| Relative PSA | 0.28182 |
| PolarSurfaceArea | 102.16 |
| Druglikeness | 0.7422 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 5 |
| Symmetricatoms | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [(E)-(5-chloro-2-naphthalen-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ylidene)amino] hydrogen sulfate | 2 - [(E)-(5-chloro-2-naphthalen-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ylidene)amino] hydrogen sulfate
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