Molecule

ID:59042

General Information
Structure
MolImage
Molecular Formula
C₉H₇FN₂O
Molecular Mass
178.1630832
Exact Mass
178.05424107
Charge
0
InChI
InChI=1S/C9H7FN2O/c10-7-3-1-6(2-4-7)8-5-12-13-9(8)11/h1-5H,11H2
InChIKey
CQLJZWKEWDVHRN-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)c1cnoc1N
Isomeric Smiles
n1oc(c(c1)c1ccc(cc1)F)N
Calculated Properties
JChem
Acid pKa
15.904163
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3880497
LogD (pH = 7.4)
1.3880831
Log P
1.3880836
Molar Refractivity
46.8063
Polarizability
18.05439
Polar Surface Area
52.05
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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