Molecule

ID:23866

General Information
Structure
Molecular Formula
C₈H₄FN₃
Molecular Mass
161.1358632
Exact Mass
161.03892536
Charge
0
InChI
InChI=1S/C8H4FN3/c9-7-4-12-8-5(1-2-11-8)6(7)3-10/h1-2,4H,(H,11,12)
InChIKey
OUAZJINPTDHOAR-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(F)cnc2c1cc[nH]2
Isomeric Smiles
c1(cnc2c(c1C#N)cc[nH]2)F
Calculated Properties
JChem
Acid pKa
14.213846
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2205956
LogD (pH = 7.4)
1.2205955
Log P
1.2205956
Molar Refractivity
40.8782
Polarizability
15.495856
Polar Surface Area
52.47
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation