Molecule

ID:62658

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁IN₄
Molecular Mass
360.23711
Exact Mass
360.08109469
Charge
0
InChI
InChI=1S/C13H21IN4/c1-9(2)18-7-5-6-11(18)12-10(14)8-15-13(16-12)17(3)4/h8-9,11H,5-7H2,1-4H3
InChIKey
VCMKUWFHLXJWAG-UHFFFAOYSA-N
Canonic Smiles
CC(N1CCCC1c1nc(ncc1I)N(C)C)C
Isomeric Smiles
n1c(C2N(C(C)C)CCC2)c(cnc1N(C)C)I
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.1322834
LogD (pH = 7.4)
3.1271405
Log P
3.1795151
Molar Refractivity
84.9336
Polarizability
32.137554
Polar Surface Area
32.26
Rotatable Bonds
3
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
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References
Bioactivity
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