Molecule

ID:40377

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClF₃NO₂
Molecular Mass
253.6055896
Exact Mass
253.01174081
Charge
0
InChI
InChI=1S/C9H7ClF3NO2/c1-2-16-8(15)7-6(10)3-5(4-14-7)9(11,12)13/h3-4H,2H2,1H3
InChIKey
COMQYNZHBCNPNW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(cnc(c(c1)Cl)C(=O)OCC)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7836013
LogD (pH = 7.4)
2.7836018
Log P
2.7836018
Molar Refractivity
51.0815
Polarizability
19.0816
Polar Surface Area
39.19
Rotatable Bonds
4
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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