Molecule

ID:64554

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClNO₃
Molecular Mass
229.66018
Exact Mass
229.05057093
Charge
0
InChI
InChI=1S/C10H12ClNO3/c1-3-14-7-5-6-12-9(11)8(7)10(13)15-4-2/h5-6H,3-4H2,1-2H3
InChIKey
YJRAXXFDDAXRBD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(OCC)ccnc1Cl
Isomeric Smiles
c1cnc(c(c1OCC)C(=O)OCC)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1391885
LogD (pH = 7.4)
2.1392164
Log P
2.139217
Molar Refractivity
57.7529
Polarizability
22.08037
Polar Surface Area
48.42
Rotatable Bonds
5
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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