2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-6-nitro-1,3-benzothiazole
Molecular Formula : C17H12N2O4S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-6-nitro-1,3-benzothiazole is a drug-like molecule.
MolName : 2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-6-nitro-1,3-benzothiazole |
MolecularFormula : C17H12N2O4S |
Smiles : [O-][N+](c(cc1)cc2c1nc(/C=C/c(cc1)cc3c1OCCO3)s2)=O |
InChI : InChI=1S/C17H12N2O4S/c20-19(21)12-3-4-13-16(10-12)24-17(18-13)6-2-11-1-5-14-15(9-11)23-8-7-22-14/h1-6,9-10H,7-8H2 |
InChIK : AMMURBWMTLSYOI-UHFFFAOYSA-N |
TotalMolweight : 340.358 |
Molweight : 340.358 |
MonoisotopicMass : 340.051778 |
CLogP : 2.931 |
CLogS : -4.658 |
H Acceptors : 6 |
TotalSurfaceArea : 246.51 |
Relative PSA : 0.33163 |
PolarSurfaceArea : 105.41 |
Druglikeness : -11.419 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.625 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 3 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 5 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |