Molecule

ID:41869

General Information
Structure
Molecular Formula
C₁₇H₁₄ClNO₂
Molecular Mass
299.75156
Exact Mass
299.07130637
Charge
0
InChI
InChI=1S/C17H14ClNO2/c1-2-21-17(20)16-15(11-6-4-3-5-7-11)13-10-12(18)8-9-14(13)19-16/h3-10,19H,2H2,1H3
InChIKey
FSLOLRKVZPTMHC-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
Isomeric Smiles
c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
11.262487
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.6035633
LogD (pH = 7.4)
4.603512
Log P
4.603564
Molar Refractivity
83.7369
Polarizability
34.657524
Polar Surface Area
42.09
Rotatable Bonds
4
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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