Molecule

ID:130723

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₈Cl₂N₂O₄
Molecular Mass
409.26322
Exact Mass
408.06436243
Charge
0
InChI
InChI=1S/C19H17ClN2O4.ClH/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23;/h1-9,13,23-24H,10-11H2,(H,21,22);1H
InChIKey
CEUMONXVSJOJIH-UHFFFAOYSA-N
Canonic Smiles
OCC(COC(=O)c1ccccc1Nc1ccnc2c1ccc(c2)Cl)O.Cl
Isomeric Smiles
c1ccc(c(c1)C(=O)OCC(CO)O)Nc1ccnc2c1ccc(c2)Cl.Cl
Calculated Properties
JChem
Acid pKa
13.618292
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
3.3327456
LogD (pH = 7.4)
4.1174026
Log P
4.157911
Molar Refractivity
97.5504
Polarizability
38.88253
Polar Surface Area
91.68
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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