A1ER2
- Molecular formula
- C22 H22 Cl N3 O6
- Molecular weight (g/mol)
- 459.89
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 2-[[2-chloranyl-6-ethyl-4-[2-[[(E)-4-oxidanyl-4-oxidanylidene-but-2-enoyl]amino]ethylcarbamoyl]phenyl]amino]benzoic acid
- SMILES
- CCc1cc(cc(c1Nc2ccccc2C(=O)O)Cl)C(=O)NCCNC(=O)C=CC(=O)O
- Isomeric SMILES
- CCc1cc(cc(c1Nc2ccccc2C(=O)O)Cl)C(=O)NCCNC(=O)/C=C/C(=O)O
- InChI
- InChI=1S/C22H22ClN3O6/c1-2-13-11-14(21(30)25-10-9-24-18(27)7-8-19(28)29)12-16(23)20(13)26-17-6-4-3-5-15(17)22(31)32/h3-8,11-12,26H,2,9-10H2,1H3,(H,24,27)(H,25,30)(H,28,29)(H,31,32)/b8-7+
- InChIKey
- WWXZWJCMHLKBNT-BQYQJAHWSA-N
Chemical & physical properties
- HBA
- 5
- HBD
- 5
- TPSA (Ų)
- 144.83
- cLogP
- 2.83
- Chiral atoms
- 0
- Molar refractivity
- 119.63
- Rings
- 2
- Aromatic rings
- 2
- Fraction Csp³
- 0.18
- Formal charge
- 0
Calculated properties
QED0.271
NPScore-0.152744074
SAScore7.843334739