Molecule

ID:118061

General Information
Structure
MolImage
Molecular Formula
C₈H₄FNO₃
Molecular Mass
181.1206632
Exact Mass
181.01752121
Charge
0
InChI
InChI=1S/C8H4FNO3/c9-4-1-2-5-6(3-4)10-13-7(5)8(11)12/h1-3H,(H,11,12)
InChIKey
NBLVPKHTYRYSJX-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc2c(c1)noc2C(=O)O
Isomeric Smiles
c1(c2c(no1)cc(cc2)F)C(=O)O
Calculated Properties
JChem
Acid pKa
2.880098
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.1371323
LogD (pH = 7.4)
-2.0538087
Log P
1.4334042
Molar Refractivity
40.9283
Polarizability
15.95423
Polar Surface Area
63.33
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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