Molecule

ID:25465

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₂ClNO₂
Molecular Mass
297.73568
Exact Mass
297.05565631
Charge
0
InChI
InChI=1S/C17H12ClNO2/c1-10-2-4-11(5-3-10)16-9-14(17(20)21)13-8-12(18)6-7-15(13)19-16/h2-9H,1H3,(H,20,21)
InChIKey
JYXFXXNOTATROZ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)O)Cl
Isomeric Smiles
c1(c2c(nc(c1)c1ccc(cc1)C)ccc(c2)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5574963
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0012224
LogD (pH = 7.4)
1.581129
Log P
4.939025
Molar Refractivity
81.8457
Polarizability
33.874588
Polar Surface Area
50.19
Rotatable Bonds
2
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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