Molecule

ID:25613

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₆ClNO₂
Molecular Mass
325.78884
Exact Mass
325.08695644
Charge
0
InChI
InChI=1S/C19H16ClNO2/c1-10-4-6-13(7-5-10)17-12(3)16(19(22)23)14-8-9-15(20)11(2)18(14)21-17/h4-9H,1-3H3,(H,22,23)
InChIKey
LIBUPUMSZIBUPT-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1nc2c(C)c(Cl)ccc2c(c1C)C(=O)O
Isomeric Smiles
c12nc(c(c(c1ccc(c2C)Cl)C(=O)O)C)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
3.3994284
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8713598
LogD (pH = 7.4)
2.5611432
Log P
5.965868
Molar Refractivity
91.9281
Polarizability
37.410103
Polar Surface Area
50.19
Rotatable Bonds
2
Lipinski's Rule of Five
false
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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