2-amino-5-isothiocyanatobenzoic acid

• ChemBase ID: 81862
• Molecular Formular: C8H6N2O2S
• Molecular Mass: 194.21044
• Monoisotopic Mass: 194.01499844
• SMILES: N(=C=S)c1ccc(c(c1)C(=O)O)N
• Canonical SMILES: S=C=Nc1ccc(c(c1)C(=O)O)N
• InChI: InChI=1S/C8H6N2O2S/c9-7-2-1-5(10-4-13)3-6(7)8(11)12/h1-3H,9H2,(H,11,12)
• InChIKey: VWOZNPKBNJRSES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-isothiocyanatobenzoic acid
• IUPAC Traditional name: 2-amino-5-isothiocyanatobenzoic acid
• Synonyms: 2-Amino-5-isothiocyanatobenzoic acid

Database IDs

• MDL Number: MFCD00830218
• PubChem SID: 162068981
• PubChem CID: 2777856

CALCULATED PROPERTIES

• Acid pKa: 4.4639564
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3710848
• LogD (pH = 7.4): -0.3877854
• Log P: 2.473728
• Molar Refractivity: 55.0775 cm^3
• Polarizability: 19.50128 Å^3
• Polar Surface Area: 75.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true