Molecule

ID:25528

General Information
Structure
Molecular Formula
C₁₇H₁₂ClNO₂
Molecular Mass
297.73568
Exact Mass
297.05565631
Charge
0
InChI
InChI=1S/C17H12ClNO2/c1-10-5-2-3-6-11(10)15-9-13(17(20)21)12-7-4-8-14(18)16(12)19-15/h2-9H,1H3,(H,20,21)
InChIKey
CWPFJURJTLDVFY-UHFFFAOYSA-N
Canonic Smiles
Cc1ccccc1c1cc(C(=O)O)c2c(n1)c(Cl)ccc2
Isomeric Smiles
n1c(cc(c2c1c(Cl)ccc2)C(=O)O)c1c(C)cccc1
Calculated Properties
JChem
Acid pKa
3.562137
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.006993
LogD (pH = 7.4)
1.5830874
Log P
4.939025
Molar Refractivity
81.8457
Polarizability
33.902435
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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