AEN
- Molecular formula
- C14 H16 N2 O4 S
- Molecular weight (g/mol)
- 308.36
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 2
Names & identifiers
- IUPAC name
- 5-(1-SULFONAPHTHYL)-ACETYLAMINO-ETHYLAMINE
- SMILES
- CC(=O)NCCNc1cccc2c1cccc2S(=O)(=O)O
- Isomeric SMILES
- CC(=O)NCCNc1cccc2c1cccc2S(=O)(=O)O
- InChI
- InChI=1S/C14H16N2O4S/c1-10(17)15-8-9-16-13-6-2-5-12-11(13)4-3-7-14(12)21(18,19)20/h2-7,16H,8-9H2,1H3,(H,15,17)(H,18,19,20)
- InChIKey
- FBZFLXJHAMMUQM-UHFFFAOYSA-N
Chemical & physical properties
- HBA
- 4
- HBD
- 3
- TPSA (Ų)
- 95.5
- cLogP
- 1.63
- Chiral atoms
- 0
- Molar refractivity
- 80.94
- Rings
- 2
- Aromatic rings
- 2
- Fraction Csp³
- 0.21
- Formal charge
- 0
Calculated properties
QED0.576
NPScore-0.206079466
SAScore7.460496777