Molecule

ID:62583

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇ClN₂O
Molecular Mass
228.71848
Exact Mass
228.10294085
Charge
0
InChI
InChI=1S/C11H16N2O.ClH/c1-8-6-10(14)7-11(13-8)9-2-4-12-5-3-9;/h6-7,9,12H,2-5H2,1H3,(H,13,14);1H
InChIKey
BKJBZYCHDUXOFQ-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(nc(c1)C)C1CCNCC1.Cl
Isomeric Smiles
n1c(cc(cc1C)O)C1CCNCC1.Cl
Calculated Properties
JChem
Acid pKa
11.596754
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.3984704
LogD (pH = 7.4)
-1.6630569
Log P
0.6831908
Molar Refractivity
55.4966
Polarizability
21.723085
Polar Surface Area
45.15
Rotatable Bonds
1
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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