Molecule

ID:52976

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀ClNO
Molecular Mass
171.6241
Exact Mass
171.04509163
Charge
0
InChI
InChI=1S/C8H9NO.ClH/c9-6-8(10)7-4-2-1-3-5-7;/h1-5H,6,9H2;1H
InChIKey
CVXGFPPAIUELDV-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)c1ccccc1.Cl
Isomeric Smiles
C(=O)(CN)c1ccccc1.Cl
Calculated Properties
JChem
Acid pKa
18.271791
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.1787037
LogD (pH = 7.4)
0.35160106
Log P
0.6067635
Molar Refractivity
39.8205
Polarizability
15.594259
Polar Surface Area
43.09
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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