Molecule

ID:95692

General Information
Structure
Molecular Formula
C₁₀H₁₀F₃N₃O₃
Molecular Mass
277.1999096
Exact Mass
277.06742586
Charge
0
InChI
InChI=1S/C10H10F3N3O3/c1-2-19-9(18)6(8(17)10(11,12)13)5-14-7-3-4-15-16-7/h3-5H,2H2,1H3,(H2,14,15,16)
InChIKey
RZPWMAVMWJHSGK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)/C(=C/Nc1cc[nH]n1)/C(=O)C(F)(F)F
Isomeric Smiles
n1c(N/C=C(\C(=O)C(F)(F)F)/C(=O)OCC)cc[nH]1
Calculated Properties
JChem
Acid pKa
9.895245
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.0600169
LogD (pH = 7.4)
2.0593846
Log P
2.060711
Molar Refractivity
61.4138
Polarizability
21.434048
Polar Surface Area
84.08
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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