Molecule
ID:54969
General Information
Molecular Formula
C₈H₉IN₂O
Molecular Mass
276.07433
Exact Mass
275.97596092
Charge
0
InChI
InChI=1S/C8H9IN2O/c1-11-7-3-2-5(9)4-6(7)8(10)12/h2-4,11H,1H3,(H2,10,12)
InChIKey
RJXWCNIPSBYLQL-UHFFFAOYSA-N
Canonic Smiles
CNc1ccc(cc1C(=O)N)I
Isomeric Smiles
C(=O)(c1c(ccc(c1)I)NC)N
Calculated Properties
JChem
Acid pKa
14.577523
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.8750153
LogD (pH = 7.4)
1.8756013
Log P
1.8756087
Molar Refractivity
58.6927
Polarizability
21.388416
Polar Surface Area
55.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...