5-{[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 353149
• Molecular Formular: C11H10N6O3S
• Molecular Mass: 306.3005
• Monoisotopic Mass: 306.05350921
• SMILES: [n+]1(c2c(no1)cc(cc2)C(=O)NCCc1sc(nn1)N)[O-]
• Canonical SMILES: Nc1nnc(s1)CCNC(=O)c1ccc2c(c1)no[n+]2[O-]
• InChI: InChI=1S/C11H10N6O3S/c12-11-15-14-9(21-11)3-4-13-10(18)6-1-2-8-7(5-6)16-20-17(8)19/h1-2,5H,3-4H2,(H2,12,15)(H,13,18)
• InChIKey: VNSHSLUDHPKPGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-{[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,1,3-benzoxadiazole-5-carboxamide 1-oxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.827248
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4933039
• LogD (pH = 7.4): -1.4933002
• Log P: -1.4933
• Molar Refractivity: 98.0563 cm^3
• Polarizability: 27.80141 Å^3
• Polar Surface Area: 133.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.0
• LOG S: -2.75
• Polar Surface Area: 133.87 Å^2
• Rotatable Bonds: 4