8-amino-3-(2-hydroxyethyl)-2,4-dioxo-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-7-sulfonic acid

• ChemBase ID: 120343
• Molecular Formular: C14H12N2O6S
• Molecular Mass: 336.31988
• Monoisotopic Mass: 336.04160711
• SMILES: n1(c(=O)c2c3c(c1=O)cccc3c(c(S(=O)(=O)O)c2)N)CCO
• Canonical SMILES: OCCn1c(=O)c2cc(c(c3c2c(c1=O)ccc3)N)S(=O)(=O)O
• InChI: InChI=1S/C14H12N2O6S/c15-12-7-2-1-3-8-11(7)9(6-10(12)23(20,21)22)14(19)16(4-5-17)13(8)18/h1-3,6,17H,4-5,15H2,(H,20,21,22)
• InChIKey: HLUJFGIDURYWPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-3-(2-hydroxyethyl)-2,4-dioxo-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaene-7-sulfonic acid
• IUPAC Traditional name: 8-amino-3-(2-hydroxyethyl)-2,4-dioxo-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaene-7-sulfonic acid
• Synonyms: 6-amino-2-(2-hydroxyethyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5-sulfonic acid

Database IDs

• PubChem SID: 162214696
• PubChem CID: 4266496

CALCULATED PROPERTIES

• Acid pKa: -2.049932
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.807951
• LogD (pH = 7.4): -2.8079443
• Log P: -2.3175886
• Molar Refractivity: 82.2769 cm^3
• Polarizability: 31.777357 Å^3
• Polar Surface Area: 138.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true