Molecule

ID:85563

General Information
Structure
Molecular Formula
C₁₃H₁₃Cl₂NO₃
Molecular Mass
302.15322
Exact Mass
301.02724864
Charge
0
InChI
InChI=1S/C13H13Cl2NO3/c1-3-8-6-4-5-7(2)11(8)16-12(17)9(14)10(15)13(18)19/h4-6H,3H2,1-2H3,(H,16,17)(H,18,19)
InChIKey
CEJAFXRNLBHTRO-UHFFFAOYSA-N
Canonic Smiles
CCc1cccc(c1NC(=O)/C(=C(/C(=O)O)\Cl)/Cl)C
Isomeric Smiles
N(c1c(cccc1CC)C)C(=O)/C(=C(/C(=O)O)\Cl)/Cl
Calculated Properties
JChem
Acid pKa
2.80737
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.008221
LogD (pH = 7.4)
0.14923933
Log P
3.6427035
Molar Refractivity
77.1503
Polarizability
28.337145
Polar Surface Area
66.4
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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