Molecule

ID:51669

General Information
Structure
MolImage
Molecular Formula
C₈H₅FN₂O
Molecular Mass
164.1365032
Exact Mass
164.03859101
Charge
0
InChI
InChI=1S/C8H5FN2O/c9-7-3-11-8-5(1-2-10-8)6(7)4-12/h1-4H,(H,10,11)
InChIKey
QILHLWLSZHECBY-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(F)cnc2c1cc[nH]2
Isomeric Smiles
c1(cnc2c(c1C=O)cc[nH]2)F
Calculated Properties
JChem
Acid pKa
14.591329
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0770003
LogD (pH = 7.4)
1.0770017
Log P
1.0770017
Molar Refractivity
41.7406
Polarizability
15.575852
Polar Surface Area
45.75
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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