Molecule

ID:14940

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClNO₃
Molecular Mass
205.63878
Exact Mass
205.05057093
Charge
0
InChI
InChI=1S/C8H11NO3.ClH/c1-2-6-5(4-9)3-7(12-6)8(10)11;/h3H,2,4,9H2,1H3,(H,10,11);1H
InChIKey
YRZAKHDHFKVBCJ-UHFFFAOYSA-N
Canonic Smiles
CCc1oc(cc1CN)C(=O)O.Cl
Isomeric Smiles
c1(c(oc(c1)C(=O)O)CC)CN.Cl
Calculated Properties
JChem
Acid pKa
2.8956678
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.7245717
LogD (pH = 7.4)
-1.7348485
Log P
-1.7242717
Molar Refractivity
43.8522
Polarizability
16.552313
Polar Surface Area
76.46
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
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References
Bioactivity
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