Molecule

ID:57498

General Information
Structure
MolImage
Molecular Formula
C₇H₆FN₃
Molecular Mass
151.1410432
Exact Mass
151.05457543
Charge
0
InChI
InChI=1S/C7H6FN3/c8-7-3-1-6(2-4-7)5-10-11-9/h1-4H,5H2
InChIKey
UEQMFQIPTDUPPJ-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)CN=[N+]=[N-]
Isomeric Smiles
[N+](=[N-])=NCc1ccc(F)cc1
Calculated Properties
JChem
Acid pKa
4.672366
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.0548968
LogD (pH = 7.4)
2.0548968
Log P
2.1689425
Molar Refractivity
39.3828
Polarizability
14.133573
Polar Surface Area
29.43
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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