[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
Molecular Formula : C17H12N4O6S | Mutagenic : low | Tumorigenic : high | Reproductive Effective : none |[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is a drug-like molecule.
MolName : [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate |
MolecularFormula : C17H12N4O6S |
Smiles : [O-][N+](c(cc1)ccc1C(NNC(COC(c(cc1)cc2c1ncs2)=O)=O)=O)=O |
InChI : InChI=1S/C17H12N4O6S/c22-15(19-20-16(23)10-1-4-12(5-2-10)21(25)26)8-27-17(24)11-3-6-13-14(7-11)28-9-18-13/h1-7,9H,8H2,(H,19,22)(H,20,23) |
InChIK : OIRKXTXEYNECMR-UHFFFAOYSA-N |
TotalMolweight : 400.37 |
Molweight : 400.37 |
MonoisotopicMass : 400.047756 |
CLogP : 0.2083 |
CLogS : -3.9 |
H Acceptors : 10 |
H Donors : 2 |
TotalSurfaceArea : 285.92 |
Relative PSA : 0.46793 |
PolarSurfaceArea : 171.45 |
Druglikeness : -1.8026 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.64286 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
Rotatable Bond : 7 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 3 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |