Molecule

ID:92572

General Information
Structure
MolImage
Molecular Formula
C₉H₈IN₃
Molecular Mass
285.08439
Exact Mass
284.97629527
Charge
0
InChI
InChI=1S/C9H8IN3/c10-9-3-1-2-8(4-9)5-13-7-11-6-12-13/h1-4,6-7H,5H2
InChIKey
RFHFJBONYNRFAA-UHFFFAOYSA-N
Canonic Smiles
Ic1cccc(c1)Cn1cncn1
Isomeric Smiles
n1cncn1Cc1cc(ccc1)I
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3677814
LogD (pH = 7.4)
2.368001
Log P
2.3680038
Molar Refractivity
72.1106
Polarizability
22.775764
Polar Surface Area
30.71
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