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 : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |