Molecule

ID:44878

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClNO₄
Molecular Mass
271.69686
Exact Mass
271.06113561
Charge
0
InChI
InChI=1S/C12H14ClNO4/c1-16-9(15)5-4-8-6-7-14-11(13)10(8)12(17-2)18-3/h4-7,12H,1-3H3/b5-4+
InChIKey
CCTCWUJAEGGFRO-SNAWJCMRSA-N
Canonic Smiles
COC(=O)/C=C/c1ccnc(c1C(OC)OC)Cl
Isomeric Smiles
c1cnc(c(c1/C=C/C(=O)OC)C(OC)OC)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.2765326
LogD (pH = 7.4)
2.2765422
Log P
2.2765424
Molar Refractivity
68.8864
Polarizability
26.307867
Polar Surface Area
57.65
Rotatable Bonds
6
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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