Molecule

ID:28294

General Information
Structure
Molecular Formula
C₉H₇F₂NO₂
Molecular Mass
199.1541864
Exact Mass
199.04448491
Charge
0
InChI
InChI=1S/C9H7F2NO2/c1-13-8-4-6(5-12)2-3-7(8)14-9(10)11/h2-4,9H,1H3
InChIKey
QXTCZOITVDAGKZ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C#N)ccc1OC(F)F
Isomeric Smiles
N#Cc1cc(c(OC(F)F)cc1)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4407578
LogD (pH = 7.4)
2.4407578
Log P
2.4407578
Molar Refractivity
44.7149
Polarizability
16.801077
Polar Surface Area
42.25
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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