Molecule

ID:30253

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄ClNO₃
Molecular Mass
219.66536
Exact Mass
219.06622099
Charge
0
InChI
InChI=1S/C9H13NO3.ClH/c1-3-12-9(11)8-4-7(5-10)6(2)13-8;/h4H,3,5,10H2,1-2H3;1H
InChIKey
HFTHIKBKKVVFCM-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(c(o1)C)CN.Cl
Isomeric Smiles
c1(oc(c(c1)CN)C)C(=O)OCC.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.0895596
LogD (pH = 7.4)
-0.5960979
Log P
0.71910715
Molar Refractivity
48.8459
Polarizability
18.623482
Polar Surface Area
65.46
Rotatable Bonds
4
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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