Molecule

ID:44882

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClNO₃
Molecular Mass
217.64948
Exact Mass
217.05057093
Charge
0
InChI
InChI=1S/C9H12ClNO3/c1-13-9(14-2)7-6(5-12)3-4-11-8(7)10/h3-4,9,12H,5H2,1-2H3
InChIKey
AETBLKFNUDOPSK-UHFFFAOYSA-N
Canonic Smiles
COC(c1c(CO)ccnc1Cl)OC
Isomeric Smiles
c1cnc(c(c1CO)C(OC)OC)Cl
Calculated Properties
JChem
Acid pKa
14.527078
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.96712
LogD (pH = 7.4)
0.9671247
Log P
0.96712476
Molar Refractivity
53.9313
Polarizability
20.80358
Polar Surface Area
51.58
Rotatable Bonds
4
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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