Molecule

ID:98104

General Information
Structure
MolImage
Molecular Formula
C₉H₇FN₂O
Molecular Mass
178.1630832
Exact Mass
178.05424107
Charge
0
InChI
InChI=1S/C9H7FN2O/c1-12-9-3-7(5-13)8(10)2-6(9)4-11-12/h2-5H,1H3
InChIKey
QVJLIFWOJJVJSA-UHFFFAOYSA-N
Canonic Smiles
Cn1ncc2c1cc(C=O)c(c2)F
Isomeric Smiles
n1(c2cc(c(cc2cn1)F)C=O)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.2751728
LogD (pH = 7.4)
1.2751878
Log P
1.2751881
Molar Refractivity
58.0895
Polarizability
17.960241
Polar Surface Area
34.89
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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