Molecule

ID:23148

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇ClN₂O
Molecular Mass
252.73988
Exact Mass
252.10294085
Charge
0
InChI
InChI=1S/C13H17ClN2O/c14-11-7-6-10(8-12(11)15)16-13(17)9-4-2-1-3-5-9/h6-9H,1-5,15H2,(H,16,17)
InChIKey
QHFJDBUVSRNIFU-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCCCC1)Nc1ccc(c(c1)N)Cl
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)Cl)N)C1CCCCC1
Calculated Properties
JChem
Acid pKa
13.924013
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.099127
LogD (pH = 7.4)
3.0995712
Log P
3.0995772
Molar Refractivity
71.6284
Polarizability
26.697203
Polar Surface Area
55.12
Rotatable Bonds
2
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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