Molecule

ID:38000

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇ClF₃N₃O₂
Molecular Mass
305.6403896
Exact Mass
305.01788882
Charge
0
InChI
InChI=1S/C11H7ClF3N3O2/c12-7-8(10(19)20)17-18-6(11(13,14)15)3-5(4-1-2-4)16-9(7)18/h3-4H,1-2H2,(H,19,20)
InChIKey
JTRFPJMVOIOIEG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nn2c(c1Cl)nc(cc2C(F)(F)F)C1CC1
Isomeric Smiles
c12n(c(cc(n2)C2CC2)C(F)(F)F)nc(c1Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9972935
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.544372
LogD (pH = 7.4)
-0.46545255
Log P
3.0094664
Molar Refractivity
73.3045
Polarizability
22.97849
Polar Surface Area
67.49
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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