Molecule

ID:76432

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄ClNO₃
Molecular Mass
219.66536
Exact Mass
219.06622099
Charge
0
InChI
InChI=1S/C9H13NO3.ClH/c1-12-7-3-6(5-10)4-8(13-2)9(7)11;/h3-4,11H,5,10H2,1-2H3;1H
InChIKey
BCVZHOXCSLFFBW-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CN)cc(c1O)OC.Cl
Isomeric Smiles
NCc1cc(c(c(c1)OC)O)OC.Cl
Calculated Properties
JChem
Acid pKa
8.942349
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.4802644
LogD (pH = 7.4)
-1.374469
Log P
-0.16057092
Molar Refractivity
49.4387
Polarizability
19.342485
Polar Surface Area
64.71
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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