Molecule

ID:21008

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂ClNO
Molecular Mass
161.62928
Exact Mass
161.06074169
Charge
0
InChI
InChI=1S/C7H11NO.ClH/c1-2-5-9-7-3-4-8-6-7;/h1,7-8H,3-6H2;1H
InChIKey
YGYGSAPEPTVXHE-UHFFFAOYSA-N
Canonic Smiles
C#CCOC1CNCC1.Cl
Isomeric Smiles
C1C(CNC1)OCC#C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-3.297702
LogD (pH = 7.4)
-2.915575
Log P
-0.06356907
Molar Refractivity
35.8837
Polarizability
14.014072
Polar Surface Area
21.26
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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