1-(1H-1,3-benzodiazol-2-yl)pentane-1,2,3,4,5-pentol

• ChemBase ID: 188057
• Molecular Formular: C12H16N2O5
• Molecular Mass: 268.26584
• Monoisotopic Mass: 268.10592162
• SMILES: c1(nc2c([nH]1)cccc2)C(C(C(C(O)CO)O)O)O
• Canonical SMILES: OCC(C(C(C(c1nc2c([nH]1)cccc2)O)O)O)O
• InChI: InChI=1S/C12H16N2O5/c15-5-8(16)9(17)10(18)11(19)12-13-6-3-1-2-4-7(6)14-12/h1-4,8-11,15-19H,5H2,(H,13,14)
• InChIKey: LBMJXDRTHCOBGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-yl)pentane-1,2,3,4,5-pentol
• IUPAC Traditional name: 1-(1H-1,3-benzodiazol-2-yl)pentane-1,2,3,4,5-pentol

Database IDs

• PubChem SID: 164243967
• PubChem CID: 220419

CALCULATED PROPERTIES

• Polarizability: 26.992119 Å^3
• Polar Surface Area: 129.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• Acid pKa: 11.023838
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): -1.858142
• LogD (pH = 7.4): -1.8046527
• Log P: -1.8038299
• Molar Refractivity: 65.0365 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds