Molecule

ID:71248

General Information
Structure
MolImage
Molecular Formula
C₇H₉IN₂
Molecular Mass
248.06423
Exact Mass
247.9810463
Charge
0
InChI
InChI=1S/C7H9IN2/c1-4-3-6(9)10-5(2)7(4)8/h3H,1-2H3,(H2,9,10)
InChIKey
KJDKMUXRVKLPJF-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(C)c(c(n1)C)I
Isomeric Smiles
n1c(c(c(cc1N)C)I)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7750187
LogD (pH = 7.4)
1.9740211
Log P
2.094841
Molar Refractivity
51.9102
Polarizability
19.295155
Polar Surface Area
38.91
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