MES
- Molecular formula
- C6 H13 N O4 S
- Molecular weight (g/mol)
- 195.24
- Classification
- NATURAL_PRODUCT
Related PDB structures · 2
Names & identifiers
- IUPAC name
- 2-(N-MORPHOLINO)-ETHANESULFONIC ACID
- SMILES
- C1COCC[NH+]1CCS(=O)(=O)[O-]
- Isomeric SMILES
- C1COCC[NH+]1CCS(=O)(=O)[O-]
- InChI
- InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)
- InChIKey
- SXGZJKUKBWWHRA-UHFFFAOYSA-N
- CAS
- 4432-31-9
Chemical & physical properties
- HBA
- 4
- HBD
- 1
- TPSA (Ų)
- 70.87
- cLogP
- -2.55
- Chiral atoms
- 0
- Molar refractivity
- 40.95
- Rings
- 1
- Aromatic rings
- 0
- Fraction Csp³
- 1.0
- Formal charge
- 0
Calculated properties
QED0.503
NPScore-0.12811146
SAScore7.841276269