A1IA8
- Molecular formula
- C19 H13 N3 O4
- Molecular weight (g/mol)
- 347.33
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 2-[2-[4-(cyanomethyl)phenyl]phenyl]-5-oxidanyl-6-oxidanylidene-1H-pyrimidine-4-carboxylic acid
- SMILES
- c1ccc(c(c1)c2ccc(cc2)CC#N)C3=NC(=C(C(=O)N3)O)C(=O)O
- Isomeric SMILES
- c1ccc(c(c1)c2ccc(cc2)CC#N)C3=NC(=C(C(=O)N3)O)C(=O)O
- InChI
- InChI=1S/C19H13N3O4/c20-10-9-11-5-7-12(8-6-11)13-3-1-2-4-14(13)17-21-15(19(25)26)16(23)18(24)22-17/h1-8,23H,9H2,(H,25,26)(H,21,22,24)
- InChIKey
- DQXZBDKWVUQVCP-UHFFFAOYSA-N
Chemical & physical properties
- HBA
- 5
- HBD
- 3
- TPSA (Ų)
- 127.07
- cLogP
- 2.57
- Chiral atoms
- 0
- Molar refractivity
- 93.67
- Rings
- 3
- Aromatic rings
- 3
- Fraction Csp³
- 0.05
- Formal charge
- 0
Calculated properties
QED0.665
NPScore-0.178368747
SAScore6.988628719