LMR
- Molecular formula
- C4 H6 O5
- Molecular weight (g/mol)
- 134.09
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- (2S)-2-hydroxybutanedioic acid
- SMILES
- C(C(C(=O)O)O)C(=O)O
- Isomeric SMILES
- C([C@@H](C(=O)O)O)C(=O)O
- InChI
- InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
- InChIKey
- BJEPYKJPYRNKOW-REOHCLBHSA-N
- CAS
- 97-67-6
Chemical & physical properties
- HBA
- 3
- HBD
- 3
- TPSA (Ų)
- 94.83
- cLogP
- -1.09
- Chiral atoms
- 1
- Molar refractivity
- 25.9
- Rings
- 0
- Aromatic rings
- 0
- Fraction Csp³
- 0.5
- Formal charge
- 0
Calculated properties
QED0.455
NPScore0.132554604
SAScore7.029377978