Molecule

ID:34094

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈ClNO₂
Molecular Mass
209.62902
Exact Mass
209.02435618
Charge
0
InChI
InChI=1S/C10H8ClNO2/c1-12-8-4-2-3-7(11)6(8)5-9(12)10(13)14/h2-5H,1H3,(H,13,14)
InChIKey
VGCZPBOQBLXWRG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c(n1C)cccc2Cl
Isomeric Smiles
c1(n(c2c(c1)c(Cl)ccc2)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3886862
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.3789237
LogD (pH = 7.4)
-0.928435
Log P
2.4773126
Molar Refractivity
53.9797
Polarizability
21.5046
Polar Surface Area
42.23
Rotatable Bonds
1
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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