EPE
- Molecular formula
- C8 H18 N2 O4 S
- Molecular weight (g/mol)
- 238.31
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID
- SMILES
- C1CN(CCN1CCO)CCS(=O)(=O)O
- Isomeric SMILES
- C1CN(CCN1CCO)CCS(=O)(=O)O
- InChI
- InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)
- InChIKey
- JKMHFZQWWAIEOD-UHFFFAOYSA-N
- CAS
- 7365-45-9
Chemical & physical properties
- HBA
- 5
- HBD
- 2
- TPSA (Ų)
- 81.08
- cLogP
- -1.52
- Chiral atoms
- 0
- Molar refractivity
- 56.38
- Rings
- 1
- Aromatic rings
- 0
- Fraction Csp³
- 1.0
- Formal charge
- 0
Calculated properties
QED0.566
NPScore-0.08994205
SAScore7.833336207