Molecule

ID:81583

General Information
Structure
Molecular Formula
C₁₇H₁₁Cl₃N₂O₃
Molecular Mass
397.63984
Exact Mass
395.98352526
Charge
0
InChI
InChI=1S/C17H11Cl3N2O3/c18-12(9-11-5-2-1-3-6-11)10-21-25-17(24)22-16(23)15-13(19)7-4-8-14(15)20/h1-10H,(H,22,23,24)
InChIKey
UXUQLDQQRLKDOV-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(=O)c1c(Cl)cccc1Cl)O/N=C/C(=C/c1ccccc1)/Cl
Isomeric Smiles
N(C(=O)c1c(cccc1Cl)Cl)C(=O)O/N=C/C(=C/c1ccccc1)/Cl
Calculated Properties
JChem
Acid pKa
3.999467
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.8524551
LogD (pH = 7.4)
3.3077288
Log P
5.2361217
Molar Refractivity
98.4217
Polarizability
37.169086
Polar Surface Area
67.76
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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