Molecule

ID:43229

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇ClN₂O₂
Molecular Mass
268.73928
Exact Mass
268.09785547
Charge
0
InChI
InChI=1S/C13H17ClN2O2/c14-12-9-10(16-6-1-2-7-16)3-4-11(12)13(18)15-5-8-17/h3-4,9,17H,1-2,5-8H2,(H,15,18)
InChIKey
RQAFXAOIAJRLDR-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)c1ccc(cc1Cl)N1CCCC1
Isomeric Smiles
c1(c(cc(N2CCCC2)cc1)Cl)C(=O)NCCO
Calculated Properties
JChem
Acid pKa
14.245988
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.475235
LogD (pH = 7.4)
1.4753447
Log P
1.4753462
Molar Refractivity
73.0998
Polarizability
27.159927
Polar Surface Area
52.57
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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