Molecule

ID:99529

General Information
Structure
MolImage
Molecular Formula
C₈H₇F₂NO₂
Molecular Mass
187.1434864
Exact Mass
187.04448491
Charge
0
InChI
InChI=1S/C8H7F2NO2/c9-4-1-2-6(10)5(3-4)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)
InChIKey
FSTDRNWTSCJIRN-UHFFFAOYSA-N
Canonic Smiles
NC(c1cc(F)ccc1F)C(=O)O
Isomeric Smiles
Fc1c(cc(cc1)F)C(C(=O)O)N
Calculated Properties
JChem
Acid pKa
1.1029519
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.18844
LogD (pH = 7.4)
-1.2407454
Log P
-1.1879827
Molar Refractivity
40.7941
Polarizability
15.593813
Polar Surface Area
63.32
Rotatable Bonds
2
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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