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

• ChemBase ID: 2698
• Molecular Formular: C18H19ClN4O2
• Molecular Mass: 358.82206
• Monoisotopic Mass: 358.11965355
• SMILES: CC(C)COc1cccc(c1[O-])c1[nH]c2cc(Cl)c(cc2n1)C(=[NH2+])N
• Canonical SMILES: CC(COc1cccc(c1[O-])c1[nH]c2c(n1)cc(c(c2)Cl)C(=[NH2+])N)C
• InChI: InChI=1S/C18H19ClN4O2/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: RTSLVPMQUZXPBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[amino(iminiumyl)methyl]-6-chloro-1,3-benzodiazol-2-yl}-6-(2-methylpropoxy)benzen-1-olate
• IUPAC Traditional name: 2-{5-[amino(iminio)methyl]-6-chloro-1,3-benzodiazol-2-yl}-6-(2-methylpropoxy)benzenolate
• Synonyms: CRA_10972

Database IDs

• PubChem SID: 160966147; 46507947
• PubChem CID: 6102595

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.6554
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.716028
• LogD (pH = 7.4): 2.557034
• Log P: 3.5428803
• Molar Refractivity: 129.5125 cm^3
• Polarizability: 38.846325 Å^3
• Polar Surface Area: 109.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.45
• LOG S: -5.34
• Solubility (Water): 1.89e-03 g/l

DETAILS

DrugBank - DB02989

Drug information: experimental