Molecule

ID:105112

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀ClNO₂
Molecular Mass
175.6128
Exact Mass
175.04000625
Charge
0
InChI
InChI=1S/C7H9NO2.ClH/c8-6-3-1-2-5(4-6)7(9)10;/h1-3,6H,4,8H2,(H,9,10);1H
InChIKey
OBZFLUDUSNCZKL-UHFFFAOYSA-N
Canonic Smiles
NC1C=CC=C(C1)C(=O)O.Cl
Isomeric Smiles
Cl.NC1CC(=CC=C1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.39541
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.2484846
LogD (pH = 7.4)
-2.2231877
Log P
-2.222838
Molar Refractivity
39.0114
Polarizability
14.458704
Polar Surface Area
63.32
Rotatable Bonds
1
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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