MolName : [(E)-[5-chloro-2-(furan-3-yl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ylidene]amino] hydrogen sulfate |
MolecularFormula : C14H10N3O5ClS |
Smiles : OS(O/N=C(\CC1)/c(cc2)c3n1c(-c1cocc1)nc3c2Cl)(=O)=O |
InChI : InChI=1S/C14H10ClN3O5S/c15-10-2-1-9-11(17-23-24(19,20)21)3-5-18-13(9)12(10)16-14(18)8-4-6-22-7-8/h1-2,4,6-7H,3,5H2,(H,19,20,21) |
InChIK : XNXLENZKHBXMDZ-UHFFFAOYSA-N |
TotalMolweight : 367.768 |
Molweight : 367.768 |
MonoisotopicMass : 367.002969 |
CLogP : 2.9768 |
CLogS : -3.692 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 242.61 |
Relative PSA : 0.39215 |
PolarSurfaceArea : 115.3 |
Druglikeness : 3.0168 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 3 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 14 |
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 |