Molecule

ID:25607

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂ClNO₃
Molecular Mass
301.72438
Exact Mass
301.05057093
Charge
0
InChI
InChI=1S/C16H12ClNO3/c1-8-3-6-14(21-8)13-7-11(16(19)20)10-4-5-12(17)9(2)15(10)18-13/h3-7H,1-2H3,(H,19,20)
InChIKey
XRIXXLJYXICXAM-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(o1)c1cc(C(=O)O)c2c(n1)c(C)c(cc2)Cl
Isomeric Smiles
c12nc(c3oc(cc3)C)cc(c1ccc(c2C)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5720239
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2764716
LogD (pH = 7.4)
0.8462252
Log P
4.198833
Molar Refractivity
79.3863
Polarizability
32.490738
Polar Surface Area
63.33
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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