(2S)-3-(4-hydroxyphenyl)-2-(1H-1,2,3,4-tetrazol-1-yl)propanoic acid

• ChemBase ID: 124593
• Molecular Formular: C10H10N4O3
• Molecular Mass: 234.2114
• Monoisotopic Mass: 234.0752902
• SMILES: n1(nnnc1)[C@H](C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: OC(=O)[C@@H](n1cnnn1)Cc1ccc(cc1)O
• InChI: InChI=1S/C10H10N4O3/c15-8-3-1-7(2-4-8)5-9(10(16)17)14-6-11-12-13-14/h1-4,6,9,15H,5H2,(H,16,17)/t9-/m0/s1
• InChIKey: SCCRFEBXGLILKF-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-(1H-1,2,3,4-tetrazol-1-yl)propanoic acid
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-2-(1,2,3,4-tetrazol-1-yl)propanoic acid
• Synonyms: (S)-3-(4-hydroxyphenyl)-2-(1H-tetrazol-1-yl)propanoic acid

Database IDs

• PubChem SID: 162218946
• PubChem CID: 51052019

CALCULATED PROPERTIES

• Acid pKa: 3.274474
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4548943
• LogD (pH = 7.4): -2.6825492
• Log P: 0.7522203
• Molar Refractivity: 70.713 cm^3
• Polarizability: 21.749193 Å^3
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true