6-amino-4-thia-2-azatricyclo[7.5.0.0^{3,7}]tetradeca-1(9),2,5,7-tetraene-5-carboxylic acid

• ChemBase ID: 36193
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: c1(sc2c(c1N)cc1c(n2)CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1N)cc1c(n2)CCCCC1
• InChI: InChI=1S/C13H14N2O2S/c14-10-8-6-7-4-2-1-3-5-9(7)15-12(8)18-11(10)13(16)17/h6H,1-5,14H2,(H,16,17)
• InChIKey: DUIJLHWEIXOLBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-4-thia-2-azatricyclo[7.5.0.0^{3,7}]tetradeca-1(9),2,5,7-tetraene-5-carboxylic acid
• IUPAC Traditional name: 6-amino-4-thia-2-azatricyclo[7.5.0.0^{3,7}]tetradeca-1(9),2,5,7-tetraene-5-carboxylic acid
• Synonyms: 3-Amino-6,7,8,9-tetrahydro-5H-cyclohepta[b]-thieno[3,2-e]pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD01104498
• PubChem SID: 160999500
• PubChem CID: 4164020

CALCULATED PROPERTIES

• Acid pKa: 4.0979238
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9648932
• LogD (pH = 7.4): 0.28047675
• Log P: 3.3808954
• Molar Refractivity: 70.5939 cm^3
• Polarizability: 26.75068 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false