Molecule

ID:122352

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀ClNO₃
Molecular Mass
191.6122
Exact Mass
191.03492087
Charge
0
InChI
InChI=1S/C7H9NO3.ClH/c1-10-7(9)6-3-2-5(4-8)11-6;/h2-3H,4,8H2,1H3;1H
InChIKey
OJCCSWCSYOBPCO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(o1)CN.Cl
Isomeric Smiles
c1(oc(cc1)CN)C(=O)OC.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.2648127
LogD (pH = 7.4)
-0.5705051
Log P
0.08273898
Molar Refractivity
38.8251
Polarizability
15.039512
Polar Surface Area
65.46
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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