Molecule

ID:53439

General Information
Structure
MolImage
Molecular Formula
C₈H₉FN₂O
Molecular Mass
168.1682632
Exact Mass
168.06989114
Charge
0
InChI
InChI=1S/C8H9FN2O/c9-7-4-2-1-3-6(7)5-8(12)11-10/h1-4H,5,10H2,(H,11,12)
InChIKey
PNDSPBIGKGHCSR-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)Cc1ccccc1F
Isomeric Smiles
C(=O)(Cc1c(F)cccc1)NN
Calculated Properties
JChem
Acid pKa
11.708408
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.6485029
LogD (pH = 7.4)
0.65020597
Log P
0.65027773
Molar Refractivity
43.8883
Polarizability
16.339901
Polar Surface Area
55.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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