7-bromo-1,3-dimethyl-1H,2H,3H,4H,10H-indolo[3,2-g]pteridine-2,4-dione

• ChemBase ID: 186278
• Molecular Formular: C14H10BrN5O2
• Molecular Mass: 360.1655
• Monoisotopic Mass: 359.00178659
• SMILES: c12n(c(=O)n(c(=O)c1nc1c(n2)[nH]c2c1cc(cc2)Br)C)C
• Canonical SMILES: Brc1ccc2c(c1)c1nc3c(=O)n(C)c(=O)n(c3nc1[nH]2)C
• InChI: InChI=1S/C14H10BrN5O2/c1-19-12-10(13(21)20(2)14(19)22)17-9-7-5-6(15)3-4-8(7)16-11(9)18-12/h3-5H,1-2H3,(H,16,18)
• InChIKey: YBBZTDJSHXTKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1,3-dimethyl-1H,2H,3H,4H,10H-indolo[3,2-g]pteridine-2,4-dione
• IUPAC Traditional name: 7-bromo-1,3-dimethyl-10H-indolo[3,2-g]pteridine-2,4-dione

Database IDs

• PubChem SID: 164242188
• PubChem CID: 1801356

CALCULATED PROPERTIES

• Acid pKa: 11.426471
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0193572
• LogD (pH = 7.4): 2.0193217
• Log P: 2.0193577
• Molar Refractivity: 82.034 cm^3
• Polarizability: 32.249344 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds