CMU
- Molecular formula
- C9 H11 Cl N4 O2
- Molecular weight (g/mol)
- 242.67
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 5-CHLORO-6-(1-(2-IMINOPYRROLIDINYL) METHYL) URACIL
- SMILES
- [H]N=C1CCCN1CC2=C(C(=O)NC(=O)N2)Cl
- Isomeric SMILES
- [H]/N=C1/CCCN1CC2=C(C(=O)NC(=O)N2)Cl
- InChI
- InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)/b11-6-
- InChIKey
- QQHMKNYGKVVGCZ-WDZFZDKYSA-N
Chemical & physical properties
- HBA
- 3
- HBD
- 3
- TPSA (Ų)
- 92.81
- cLogP
- 0.29
- Chiral atoms
- 0
- Molar refractivity
- 60.06
- Rings
- 2
- Aromatic rings
- 1
- Fraction Csp³
- 0.44
- Formal charge
- 0
Calculated properties
QED0.696
NPScore-0.198482661
SAScore6.98327269