Molecule

ID:68490

General Information
Structure
Molecular Formula
C₆H₆FN
Molecular Mass
111.1169432
Exact Mass
111.04842742
Charge
0
InChI
InChI=1S/C6H6FN/c1-5-4-6(7)2-3-8-5/h2-4H,1H3
InChIKey
LEJYGRVERQVBLB-UHFFFAOYSA-N
Canonic Smiles
Fc1ccnc(c1)C
Isomeric Smiles
c1(cc(ccn1)F)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
0.75275
LogD (pH = 7.4)
1.0246353
Log P
1.0296454
Molar Refractivity
28.709
Polarizability
10.867481
Polar Surface Area
12.89
Rotatable Bonds
0
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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