Molecule

ID:64254

General Information
Structure
MolImage
Molecular Formula
C₅H₆IN₃O
Molecular Mass
251.02511
Exact Mass
250.95555983
Charge
0
InChI
InChI=1S/C5H6IN3O/c1-10-4-2-3(6)8-5(7)9-4/h2H,1H3,(H2,7,8,9)
InChIKey
OUUIKPWOPKWOHG-UHFFFAOYSA-N
Canonic Smiles
COc1cc(I)nc(n1)N
Isomeric Smiles
n1c(nc(cc1I)OC)N
Calculated Properties
JChem
Acid pKa
15.770102
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2973174
LogD (pH = 7.4)
1.2979064
Log P
1.2979139
Molar Refractivity
47.216
Polarizability
17.71337
Polar Surface Area
61.03
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
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation