Molecule

ID:11581

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇ClN₂O₂
Molecular Mass
268.73928
Exact Mass
268.09785547
Charge
0
InChI
InChI=1S/C13H16N2O2.ClH/c1-3-12-14-10-6-4-5-7-11(10)15(12)8-9(2)13(16)17;/h4-7,9H,3,8H2,1-2H3,(H,16,17);1H
InChIKey
BFZJWLVVXCJRNO-UHFFFAOYSA-N
Canonic Smiles
CCc1nc2c(n1CC(C(=O)O)C)cccc2.Cl
Isomeric Smiles
n1(c(nc2c1cccc2)CC)CC(C(=O)O)C.Cl
Calculated Properties
JChem
Acid pKa
4.55331
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1859952
LogD (pH = 7.4)
-0.013959941
Log P
1.2313921
Molar Refractivity
64.2913
Polarizability
26.121593
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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