Molecule

ID:36093

General Information
Structure
MolImage
Molecular Formula
C₉H₈FN₃O
Molecular Mass
193.1777232
Exact Mass
193.06514011
Charge
0
InChI
InChI=1S/C9H8FN3O/c10-6-1-2-7-5(3-6)4-8(12-7)9(14)13-11/h1-4,12H,11H2,(H,13,14)
InChIKey
IUDHWGKGJUROAJ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc2c([nH]1)ccc(c2)F
Isomeric Smiles
[nH]1c(cc2c1ccc(c2)F)C(=O)NN
Calculated Properties
JChem
Acid pKa
12.249307
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
0.68783575
LogD (pH = 7.4)
0.68885696
Log P
0.6888755
Molar Refractivity
50.8009
Polarizability
19.461002
Polar Surface Area
70.91
Rotatable Bonds
1
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
暂无数据
点击上传数据
References
Bioactivity
Navigation