Molecule

ID:66838

General Information
Structure
MolImage
Molecular Formula
C₈H₅FN₂O₂
Molecular Mass
180.1359032
Exact Mass
180.03350563
Charge
0
InChI
InChI=1S/C8H5FN2O2/c9-4-1-2-6-5(3-4)7(8(12)13)11-10-6/h1-3H,(H,10,11)(H,12,13)
InChIKey
XFHIMKNXBUKQNS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1n[nH]c2c1cc(F)cc2
Isomeric Smiles
[nH]1nc(c2cc(ccc12)F)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1401238
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.8511253
LogD (pH = 7.4)
-1.9729786
Log P
1.4824429
Molar Refractivity
43.1737
Polarizability
16.70321
Polar Surface Area
65.98
Rotatable Bonds
1
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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