[amino({[(4-carboxyphenyl)carbamoyl]methyl}sulfanyl)methylidene]azanium chloride

• ChemBase ID: 242164
• Molecular Formular: C10H12ClN3O3S
• Molecular Mass: 289.73858
• Monoisotopic Mass: 289.02878994
• SMILES: C(=[NH2+])(SCC(=O)Nc1ccc(C(=O)O)cc1)N.[Cl-]
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)O)CSC(=[NH2+])N.[Cl-]
• InChI: InChI=1S/C10H11N3O3S.ClH/c11-10(12)17-5-8(14)13-7-3-1-6(2-4-7)9(15)16;/h1-4H,5H2,(H3,11,12)(H,13,14)(H,15,16);1H
• InChIKey: NOVXOBFQMYQKQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino({[(4-carboxyphenyl)carbamoyl]methyl}sulfanyl)methylidene]azanium chloride
• IUPAC Traditional name: [amino({[(4-carboxyphenyl)carbamoyl]methyl}sulfanyl)methylidene]azanium chloride
• Synonyms: amino({2-[(4-carboxyphenyl)amino]-2-oxoethyl}thio)methaniminium chloride

Database IDs

• MDL Number: MFCD07313455
• PubChem SID: 164298074
• PubChem CID: 16248687

CALCULATED PROPERTIES

• H Donor: 4
• LogD (pH = 5.5): -0.9889425
• LogD (pH = 7.4): -0.97347844
• Log P: -0.9735811
• Molar Refractivity: 77.545 cm^3
• Polarizability: 24.696642 Å^3
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.15885
• H Acceptors: 4

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.791

Product Information

• Purity: 95%