2-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}-4-fluorobenzen-1-olate

• ChemBase ID: 2587
• Molecular Formular: C14H11FN4O
• Molecular Mass: 270.2617432
• Monoisotopic Mass: 270.09168921
• SMILES: c1(ccc2c(c1)nc([nH]2)c1cc(F)ccc1[O-])C(=[NH2+])N
• Canonical SMILES: Fc1ccc(c(c1)c1nc2c([nH]1)ccc(c2)C(=[NH2+])N)[O-]
• InChI: InChI=1S/C14H11FN4O/c15-8-2-4-12(20)9(6-8)14-18-10-3-1-7(13(16)17)5-11(10)19-14/h1-6,20H,(H3,16,17)(H,18,19)
• InChIKey: JOGOACSSLJEREC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}-4-fluorobenzen-1-olate
• IUPAC Traditional name: 2-{5-[amino(iminio)methyl]-1H-1,3-benzodiazol-2-yl}-4-fluorobenzenolate
• Synonyms: CRA_1802

Database IDs

• PubChem SID: 160966036; 46508382
• PubChem CID: 10869340

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.398023
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.31713074
• LogD (pH = 7.4): 0.7401659
• Log P: 1.6436809
• Molar Refractivity: 105.2902 cm^3
• Polarizability: 28.86742 Å^3
• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.47
• LOG S: -3.91
• Solubility (Water): 4.02e-02 g/l

DETAILS

DrugBank - DB02875

Drug information: experimental