Molecule

ID:112183

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁ClN₂O₃
Molecular Mass
230.64824
Exact Mass
230.0458199
Charge
0
InChI
InChI=1S/C9H11ClN2O3/c1-14-7-4-8(15-2)6(3-5(7)10)12-9(11)13/h3-4H,1-2H3,(H3,11,12,13)
InChIKey
BMJNXTCONYZHNQ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)c(cc1NC(=O)N)Cl
Isomeric Smiles
COc1cc(OC)c(Cl)cc1NC(=O)N
Calculated Properties
JChem
Acid pKa
12.227411
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1661127
LogD (pH = 7.4)
1.1661067
Log P
1.1661128
Molar Refractivity
57.3289
Polarizability
21.530096
Polar Surface Area
73.58
Rotatable Bonds
3
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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