Y7C
- Molecular formula
- C11 H12 Cl N5 O
- Molecular weight (g/mol)
- 265.7
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 3-chloro-N-(1-propyl-1H-tetrazol-5-yl)benzamide
- SMILES
- CCCn1c(nnn1)NC(=O)c2cccc(c2)Cl
- Isomeric SMILES
- CCCn1c(nnn1)NC(=O)c2cccc(c2)Cl
- InChI
- InChI=1S/C11H12ClN5O/c1-2-6-17-11(14-15-16-17)13-10(18)8-4-3-5-9(12)7-8/h3-5,7H,2,6H2,1H3,(H,13,14,16,18)
- InChIKey
- IBRCUOMIAFDQTM-UHFFFAOYSA-N
Chemical & physical properties
- HBA
- 5
- HBD
- 1
- TPSA (Ų)
- 72.7
- cLogP
- 1.99
- Chiral atoms
- 0
- Molar refractivity
- 67.51
- Rings
- 2
- Aromatic rings
- 2
- Fraction Csp³
- 0.27
- Formal charge
- 0
Calculated properties
QED0.918
NPScore-0.997853915
SAScore6.725446705