Molecule

ID:25488

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₆ClNO₃
Molecular Mass
341.78824
Exact Mass
341.08187106
Charge
0
InChI
InChI=1S/C19H16ClNO3/c1-2-9-24-14-6-3-12(4-7-14)18-11-16(19(22)23)15-10-13(20)5-8-17(15)21-18/h3-8,10-11H,2,9H2,1H3,(H,22,23)
InChIKey
WTMYSOIUNVSKQU-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)O)Cl
Isomeric Smiles
c1(c2c(nc(c1)c1ccc(cc1)OCCC)ccc(c2)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5576549
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.209484
LogD (pH = 7.4)
1.7893752
Log P
5.147263
Molar Refractivity
92.5403
Polarizability
38.29338
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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