2-{5-[amino(iminiumyl)methyl]-6-fluoro-1H-1,3-benzodiazol-2-yl}-6-(2-methylpropoxy)benzen-1-olate

• ChemBase ID: 3168
• Molecular Formular: C18H19FN4O2
• Molecular Mass: 342.3674632
• Monoisotopic Mass: 342.14920409
• SMILES: c1(c(F)cc2c(c1)nc([nH]2)c1cccc(c1[O-])OCC(C)C)C(=[NH2+])N
• Canonical SMILES: CC(COc1cccc(c1[O-])c1[nH]c2c(n1)cc(c(c2)F)C(=[NH2+])N)C
• InChI: InChI=1S/C18H19FN4O2/c1-9(2)8-25-15-5-3-4-10(16(15)24)18-22-13-6-11(17(20)21)12(19)7-14(13)23-18/h3-7,9,24H,8H2,1-2H3,(H3,20,21)(H,22,23)
• InChIKey: NSUDDASMRZSVON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[amino(iminiumyl)methyl]-6-fluoro-1H-1,3-benzodiazol-2-yl}-6-(2-methylpropoxy)benzen-1-olate
• IUPAC Traditional name: 2-{5-[amino(iminio)methyl]-6-fluoro-1H-1,3-benzodiazol-2-yl}-6-(2-methylpropoxy)benzenolate
• Synonyms: CRA_10950

Database IDs

• PubChem SID: 46505319; 160966612
• PubChem CID: 6102526

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2924385
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.76396877
• LogD (pH = 7.4): 1.8895652
• Log P: 2.8004363
• Molar Refractivity: 125.4976 cm^3
• Polarizability: 36.910988 Å^3
• Polar Surface Area: 112.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.7
• LOG S: -4.78
• Solubility (Water): 6.57e-03 g/l

DETAILS

DrugBank - DB03494

Drug information: experimental