lithium(1+) ion 3-[(4-hydroxyphenyl)formamido]propanoate

• ChemBase ID: 181823
• Molecular Formular: C10H10LiNO4
• Molecular Mass: 215.1317
• Monoisotopic Mass: 215.07698736
• SMILES: C(=O)(c1ccc(cc1)O)NCCC(=O)[O-].[Li+]
• Canonical SMILES: O=C(c1ccc(cc1)O)NCCC(=O)[O-].[Li+]
• InChI: InChI=1S/C10H11NO4.Li/c12-8-3-1-7(2-4-8)10(15)11-6-5-9(13)14;/h1-4,12H,5-6H2,(H,11,15)(H,13,14);/q;+1/p-1
• InChIKey: UHLOJLJFKMWGAR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 3-[(4-hydroxyphenyl)formamido]propanoate
• IUPAC Traditional name: lithium(1+) ion 3-[(4-hydroxyphenyl)formamido]propanoate

Database IDs

• PubChem SID: 164237733
• PubChem CID: 23704756

CALCULATED PROPERTIES

• Acid pKa: 3.6985846
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.341647
• LogD (pH = 7.4): -2.8816288
• Log P: 0.4589929
• Molar Refractivity: 63.6351 cm^3
• Polarizability: 19.77534 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Li+
• Classification: Derivatives & analogs of Natural Compounds