Molecule

ID:65187

General Information
Structure
MolImage
Molecular Formula
C₈H₅FN₂O₂
Molecular Mass
180.1359032
Exact Mass
180.03350563
Charge
0
InChI
InChI=1S/C8H5FN2O2/c9-7-4(8(12)13)1-2-6-5(7)3-10-11-6/h1-3H,(H,10,11)(H,12,13)
InChIKey
CLNSDURQQKBHKP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1F)cn[nH]2
Isomeric Smiles
c1(ccc2c(c1F)cn[nH]2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.092018
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.2836772
LogD (pH = 7.4)
-2.3663456
Log P
1.0965925
Molar Refractivity
43.5457
Polarizability
16.691978
Polar Surface Area
65.98
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
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Molecule Details
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References
Bioactivity
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