Molecule

ID:95709

General Information
Structure
Molecular Formula
C₁₇H₁₁ClF₆N₄O
Molecular Mass
436.7388592
Exact Mass
436.05255799
Charge
0
InChI
InChI=1S/C17H11ClF6N4O/c1-8-12(14(18)28(2)26-8)3-4-13-25-15(27-29-13)9-5-10(16(19,20)21)7-11(6-9)17(22,23)24/h3-7H,1-2H3
InChIKey
FVDQLEVRBUKBCF-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1/C=C/c1onc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cl)C
Isomeric Smiles
n1(c(c(c(n1)C)/C=C/c1nc(no1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cl)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.465232
LogD (pH = 7.4)
5.465446
Log P
5.465449
Molar Refractivity
117.1903
Polarizability
33.76311
Polar Surface Area
56.74
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
No Data Available
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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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