Molecule

ID:78063

General Information
Structure
Molecular Formula
C₆H₄IN₃O
Molecular Mass
261.01993
Exact Mass
260.93990976
Charge
0
InChI
InChI=1S/C6H4IN3O/c7-3-1-8-5-4(3)6(11)10-2-9-5/h1-2H,(H2,8,9,10,11)
InChIKey
QHYIUMOXLCMESH-UHFFFAOYSA-N
Canonic Smiles
Ic1c[nH]c2c1c(=O)[nH]cn2
Isomeric Smiles
[nH]1c2c(c(c1)I)c(=O)[nH]cn2
Calculated Properties
JChem
Acid pKa
9.697204
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.8219517
LogD (pH = 7.4)
0.8210359
Log P
0.8228614
Molar Refractivity
50.274
Polarizability
18.17035
Polar Surface Area
57.25
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
暂无数据
点击上传数据
References
Bioactivity
Navigation