Molecule

ID:65597

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀ClNO₃
Molecular Mass
203.6229
Exact Mass
203.03492087
Charge
0
InChI
InChI=1S/C8H10ClNO3/c1-12-7-5(4-11)6(9)3-10-8(7)13-2/h3,11H,4H2,1-2H3
InChIKey
XWRWXEJYFJSPML-UHFFFAOYSA-N
Canonic Smiles
COc1c(OC)ncc(c1CO)Cl
Isomeric Smiles
c1(cnc(c(c1CO)OC)OC)Cl
Calculated Properties
JChem
Acid pKa
14.127414
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8713764
LogD (pH = 7.4)
0.87138313
Log P
0.8713833
Molar Refractivity
48.7617
Polarizability
18.917358
Polar Surface Area
51.58
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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