Molecule

ID:13019

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀ClNO
Molecular Mass
171.6241
Exact Mass
171.04509163
Charge
0
InChI
InChI=1S/C8H9NO.ClH/c1-2-5-9-7-8-4-3-6-10-8;/h1,3-4,6,9H,5,7H2;1H
InChIKey
WKLVLWOYZDSEMY-UHFFFAOYSA-N
Canonic Smiles
C#CCNCc1ccco1.Cl
Isomeric Smiles
c1cc(oc1)CNCC#C.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.9300223
LogD (pH = 7.4)
0.5849772
Log P
0.81992435
Molar Refractivity
39.2771
Polarizability
14.981646
Polar Surface Area
25.17
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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