Molecule

ID:30193

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅ClN₂O₂
Molecular Mass
314.7662
Exact Mass
314.08220541
Charge
0
InChI
InChI=1S/C17H15ClN2O2/c1-22-13-7-6-11-8-12(17(21)20-16(11)9-13)10-19-15-5-3-2-4-14(15)18/h2-9,19H,10H2,1H3,(H,20,21)
InChIKey
DQQDNUIGJMRKLK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)[nH]c(=O)c(c2)CNc1ccccc1Cl
Isomeric Smiles
c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CNc1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
13.196388
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.1215892
LogD (pH = 7.4)
3.122879
Log P
3.1228962
Molar Refractivity
90.6695
Polarizability
33.11211
Polar Surface Area
50.36
Rotatable Bonds
4
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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