Molecule

ID:98438

General Information
Structure
MolImage
Molecular Formula
C₇H₇F₂NO
Molecular Mass
159.1333864
Exact Mass
159.04957029
Charge
0
InChI
InChI=1S/C7H7F2NO/c8-7(9,5-11)6-3-1-2-4-10-6/h1-4,11H,5H2
InChIKey
RTZZBUQTHNQTSR-UHFFFAOYSA-N
Canonic Smiles
OCC(c1ccccn1)(F)F
Isomeric Smiles
n1c(cccc1)C(CO)(F)F
Calculated Properties
JChem
Acid pKa
12.522549
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0743562
LogD (pH = 7.4)
1.0747088
Log P
1.0747167
Molar Refractivity
35.013
Polarizability
13.305379
Polar Surface Area
33.12
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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