Molecule

ID:116756

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀ClNO
Molecular Mass
171.6241
Exact Mass
171.04509163
Charge
0
InChI
InChI=1S/C8H10ClNO/c1-6(2)11-7-4-3-5-10-8(7)9/h3-6H,1-2H3
InChIKey
BQCSJRADEZYOTK-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1cccnc1Cl)C
Isomeric Smiles
c1(c(OC(C)C)cccn1)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1954901
LogD (pH = 7.4)
2.1955068
Log P
2.195507
Molar Refractivity
45.3978
Polarizability
17.590267
Polar Surface Area
22.12
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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