Molecule

ID:51666

General Information
Structure
MolImage
Molecular Formula
C₈H₅FN₂O₂
Molecular Mass
180.1359032
Exact Mass
180.03350563
Charge
0
InChI
InChI=1S/C8H5FN2O2/c9-5-3-11-7-4(1-2-10-7)6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey
VMFMXSACNCIANC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(F)cnc2c1cc[nH]2
Isomeric Smiles
c1(cnc2c(c1C(=O)O)cc[nH]2)F
Calculated Properties
JChem
Acid pKa
4.356213
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.15005615
LogD (pH = 7.4)
-1.8992939
Log P
1.0220823
Molar Refractivity
42.4128
Polarizability
16.082495
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
No Data Available
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Molecule Details
References
Bioactivity
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