A1II4
- Molecular formula
- C6 H4 Cl N3
- Molecular weight (g/mol)
- 153.57
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 5-chloranyl-6-methyl-pyrazine-2-carbonitrile
- SMILES
- Cc1c(ncc(n1)C#N)Cl
- Isomeric SMILES
- Cc1c(ncc(n1)C#N)Cl
- InChI
- InChI=1S/C6H4ClN3/c1-4-6(7)9-3-5(2-8)10-4/h3H,1H3
- InChIKey
- ADCSDJITDCCGAR-UHFFFAOYSA-N
Chemical & physical properties
- HBA
- 3
- HBD
- 0
- TPSA (Ų)
- 49.57
- cLogP
- 1.31
- Chiral atoms
- 0
- Molar refractivity
- 36.49
- Rings
- 1
- Aromatic rings
- 1
- Fraction Csp³
- 0.17
- Formal charge
- 0
Calculated properties
QED0.565
NPScore-0.914577257
SAScore5.436380586