Molecule

ID:90451

General Information
Structure
MolImage
Molecular Formula
C₉H₇IN₂O₂
Molecular Mass
302.06855
Exact Mass
301.95522547
Charge
0
InChI
InChI=1S/C9H7IN2O2/c1-14-9(13)5-3-2-4-6-7(5)8(10)12-11-6/h2-4H,1H3,(H,11,12)
InChIKey
ZJEHPJOGJCTNGU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cccc2c1c(I)n[nH]2
Isomeric Smiles
[nH]1c2cccc(c2c(n1)I)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.449832
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.261269
LogD (pH = 7.4)
2.2575564
Log P
2.2613168
Molar Refractivity
61.169
Polarizability
24.335814
Polar Surface Area
54.98
Rotatable Bonds
2
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