Molecule

ID:40418

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇ClF₃NO₂
Molecular Mass
289.6376896
Exact Mass
289.01174081
Charge
0
InChI
InChI=1S/C12H7ClF3NO2/c13-10-4-7(12(14,15)16)6-17-11(10)19-9-3-1-2-8(18)5-9/h1-6,18H
InChIKey
PQPVBXCOPBPDTC-UHFFFAOYSA-N
Canonic Smiles
Oc1cccc(c1)Oc1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(cc(c(nc1)Oc1cc(ccc1)O)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.057104
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.0285263
LogD (pH = 7.4)
4.019244
Log P
4.028646
Molar Refractivity
63.2148
Polarizability
23.557579
Polar Surface Area
42.35
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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