Molecule

ID:95754

General Information
Structure
Molecular Formula
C₁₄H₇ClF₆N₄O
Molecular Mass
396.6749992
Exact Mass
396.02125786
Charge
0
InChI
InChI=1S/C14H7ClF6N4O/c1-25-10(15)8(9(23-25)14(19,20)21)12-22-11(24-26-12)6-2-4-7(5-3-6)13(16,17)18/h2-5H,1H3
InChIKey
VTPCSSJCCWHPJP-UHFFFAOYSA-N
Canonic Smiles
Cn1nc(c(c1Cl)c1onc(n1)c1ccc(cc1)C(F)(F)F)C(F)(F)F
Isomeric Smiles
n1c(c(c(n1C)Cl)c1nc(no1)c1ccc(cc1)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.8929954
LogD (pH = 7.4)
4.8929954
Log P
4.8929954
Molar Refractivity
112.4715
Polarizability
29.251034
Polar Surface Area
56.74
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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