Molecule

ID:124331

General Information
Structure
Molecular Formula
C₁₀H₈ClNO₂
Molecular Mass
209.62902
Exact Mass
209.02435618
Charge
0
InChI
InChI=1S/C10H8ClNO2/c1-12-8-5-7(11)3-2-6(8)4-9(12)10(13)14/h2-5H,1H3,(H,13,14)
InChIKey
BMHTUBVXMTYFAS-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)n(C)c(c2)C(=O)O
Isomeric Smiles
c1(n(c2c(c1)ccc(c2)Cl)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3869734
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.37728715
LogD (pH = 7.4)
-0.92885894
Log P
2.4773126
Molar Refractivity
53.9797
Polarizability
21.495571
Polar Surface Area
42.23
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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