Molecule

ID:31205

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇ClN₂O₂
Molecular Mass
268.73928
Exact Mass
268.09785547
Charge
0
InChI
InChI=1S/C13H16N2O2.ClH/c1-3-6-12-14-10-7-4-5-8-11(10)15(12)9(2)13(16)17;/h4-5,7-9H,3,6H2,1-2H3,(H,16,17);1H
InChIKey
SISNFTJHEYIPGF-UHFFFAOYSA-N
Canonic Smiles
CCCc1nc2c(n1C(C(=O)O)C)cccc2.Cl
Isomeric Smiles
n1(c(nc2c1cccc2)CCC)C(C(=O)O)C.Cl
Calculated Properties
JChem
Acid pKa
4.212739
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2995204
LogD (pH = 7.4)
0.08125235
Log P
1.370667
Molar Refractivity
64.1123
Polarizability
26.121063
Polar Surface Area
55.12
Rotatable Bonds
4
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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