Molecule

ID:25496

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₆ClNO₃
Molecular Mass
341.78824
Exact Mass
341.08187106
Charge
0
InChI
InChI=1S/C19H16ClNO3/c1-2-9-24-18-6-4-3-5-13(18)17-11-15(19(22)23)14-10-12(20)7-8-16(14)21-17/h3-8,10-11H,2,9H2,1H3,(H,22,23)
InChIKey
XKKTYWVWMMYZAI-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccccc1c1nc2ccc(cc2c(c1)C(=O)O)Cl
Isomeric Smiles
c1(nc2c(c(c1)C(=O)O)cc(cc2)Cl)c1c(OCCC)cccc1
Calculated Properties
JChem
Acid pKa
3.5548537
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.208141
LogD (pH = 7.4)
1.7889158
Log P
5.147263
Molar Refractivity
92.5403
Polarizability
38.300407
Polar Surface Area
59.42
Rotatable Bonds
5
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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