Molecule

ID:25552

General Information
Structure
Molecular Formula
C₁₉H₁₆ClNO₃
Molecular Mass
341.78824
Exact Mass
341.08187106
Charge
0
InChI
InChI=1S/C19H16ClNO3/c1-2-10-24-13-8-6-12(7-9-13)17-11-15(19(22)23)14-4-3-5-16(20)18(14)21-17/h3-9,11H,2,10H2,1H3,(H,22,23)
InChIKey
ZDWNEAJELOWVML-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(Cl)ccc2
Isomeric Smiles
n1c2c(c(cc1c1ccc(cc1)OCCC)C(=O)O)cccc2Cl
Calculated Properties
JChem
Acid pKa
3.562492
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.2153797
LogD (pH = 7.4)
1.7913768
Log P
5.147263
Molar Refractivity
92.5403
Polarizability
38.319954
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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