3-({7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-yl}amino)propanoic acid

• ChemBase ID: 14601
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: c12c3c(sc1ncnc2NCCC(=O)O)CCC3
• Canonical SMILES: OC(=O)CCNc1ncnc2c1c1CCCc1s2
• InChI: InChI=1S/C12H13N3O2S/c16-9(17)4-5-13-11-10-7-2-1-3-8(7)18-12(10)15-6-14-11/h6H,1-5H2,(H,16,17)(H,13,14,15)
• InChIKey: UQFDXFKEWVSDTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-yl}amino)propanoic acid
• IUPAC Traditional name: 3-{7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-ylamino}propanoic acid
• Synonyms: 3-(2,3-Dihydro-1H-8-thia-5,7-diaza-cyclopenta[a]inden-4-ylamino)-propionic acid

Database IDs

• MDL Number: MFCD03665103
• PubChem SID: 160977908
• PubChem CID: 2060237

CALCULATED PROPERTIES

• Log P: 1.8465382
• Molar Refractivity: 70.1256 cm^3
• Polarizability: 25.915997 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.7828064
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2428466
• LogD (pH = 7.4): -0.5085846

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false