A1IA7
- Molecular formula
- C17 H12 N2 O4
- Molecular weight (g/mol)
- 308.29
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 5-oxidanyl-6-oxidanylidene-2-(4-phenylphenyl)-1H-pyrimidine-4-carboxylic acid
- SMILES
- c1ccc(cc1)c2ccc(cc2)C3=NC(=C(C(=O)N3)O)C(=O)O
- Isomeric SMILES
- c1ccc(cc1)c2ccc(cc2)C3=NC(=C(C(=O)N3)O)C(=O)O
- InChI
- InChI=1S/C17H12N2O4/c20-14-13(17(22)23)18-15(19-16(14)21)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,20H,(H,22,23)(H,18,19,21)
- InChIKey
- WBTZMLOTPWUTHO-UHFFFAOYSA-N
Chemical & physical properties
- HBA
- 4
- HBD
- 3
- TPSA (Ų)
- 103.28
- cLogP
- 2.51
- Chiral atoms
- 0
- Molar refractivity
- 84.35
- Rings
- 3
- Aromatic rings
- 3
- Fraction Csp³
- 0.0
- Formal charge
- 0
Calculated properties
QED0.689
NPScore-0.091561014
SAScore6.98983528