Molecule

ID:40604

General Information
Structure
Molecular Formula
C₁₀H₇ClF₃NO
Molecular Mass
249.6168896
Exact Mass
249.01682619
Charge
0
InChI
InChI=1S/C10H7ClF3NO/c1-6(16)2-3-9-8(11)4-7(5-15-9)10(12,13)14/h4-6,16H,1H3
InChIKey
KJCIABAWPAIOIT-UHFFFAOYSA-N
Canonic Smiles
CC(C#Cc1ncc(cc1Cl)C(F)(F)F)O
Isomeric Smiles
c1(cnc(c(c1)Cl)C#CC(O)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
13.771315
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7463768
LogD (pH = 7.4)
2.7463858
Log P
2.746386
Molar Refractivity
51.1742
Polarizability
19.548721
Polar Surface Area
33.12
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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