Molecule

ID:11519

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇ClN₂O
Molecular Mass
252.73988
Exact Mass
252.10294085
Charge
0
InChI
InChI=1S/C13H17ClN2O/c14-10-13(17)15-11-4-6-12(7-5-11)16-8-2-1-3-9-16/h4-7H,1-3,8-10H2,(H,15,17)
InChIKey
MHJOHHYWAINXBF-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc(cc1)N1CCCCC1
Isomeric Smiles
c1c(ccc(c1)NC(=O)CCl)N1CCCCC1
Calculated Properties
JChem
Acid pKa
14.826639
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.542382
LogD (pH = 7.4)
2.7042017
Log P
2.70671
Molar Refractivity
72.2448
Polarizability
26.650288
Polar Surface Area
32.34
Rotatable Bonds
3
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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