Molecule

ID:32963

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇ClN₂O
Molecular Mass
252.73988
Exact Mass
252.10294085
Charge
0
InChI
InChI=1S/C13H17ClN2O/c1-5-6-9-7-8-10(11(14)15-9)16-12(17)13(2,3)4/h5,7-8H,1,6H2,2-4H3,(H,16,17)
InChIKey
MCARBAQGMMBQKC-UHFFFAOYSA-N
Canonic Smiles
C=CCc1ccc(c(n1)Cl)NC(=O)C(C)(C)C
Isomeric Smiles
c1c(nc(c(c1)NC(=O)C(C)(C)C)Cl)CC=C
Calculated Properties
JChem
Acid pKa
11.6274185
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5895271
LogD (pH = 7.4)
3.5895042
Log P
3.5895288
Molar Refractivity
72.1961
Polarizability
27.058224
Polar Surface Area
41.99
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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