Molecule

ID:25470

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₆ClNO₂
Molecular Mass
325.78884
Exact Mass
325.08695644
Charge
0
InChI
InChI=1S/C19H16ClNO2/c1-2-3-12-4-6-13(7-5-12)18-11-16(19(22)23)15-10-14(20)8-9-17(15)21-18/h4-11H,2-3H2,1H3,(H,22,23)
InChIKey
OUCHHVAJKYZQHL-UHFFFAOYSA-N
Canonic Smiles
CCCc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)O)Cl
Isomeric Smiles
c1(c2c(nc(c1)c1ccc(cc1)CCC)ccc(c2)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5574675
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8903556
LogD (pH = 7.4)
2.470265
Log P
5.8281627
Molar Refractivity
91.0477
Polarizability
37.565884
Polar Surface Area
50.19
Rotatable Bonds
4
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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