Molecule

ID:23697

General Information
Structure
Molecular Formula
C₉H₁₂IN₃
Molecular Mass
289.11615
Exact Mass
289.0075954
Charge
0
InChI
InChI=1S/C9H12IN3/c10-8-1-2-9(12-7-8)13-5-3-11-4-6-13/h1-2,7,11H,3-6H2
InChIKey
MKKJIJFTSAYHBW-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc(nc1)N1CCNCC1
Isomeric Smiles
c1(cnc(cc1)N1CCNCC1)I
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.1126208
LogD (pH = 7.4)
0.45363152
Log P
1.8510909
Molar Refractivity
62.7611
Polarizability
23.872292
Polar Surface Area
28.16
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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