Molecule

ID:62623

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇IN₄O
Molecular Mass
360.19405
Exact Mass
360.04470918
Charge
0
InChI
InChI=1S/C12H17IN4O/c1-8(18)17-6-4-5-10(17)11-9(13)7-14-12(15-11)16(2)3/h7,10H,4-6H2,1-3H3
InChIKey
IKHNJKCSCVJLGL-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N1CCCC1c1nc(ncc1I)N(C)C
Isomeric Smiles
n1c(C2N(C(=O)C)CCC2)c(cnc1N(C)C)I
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.6329112
LogD (pH = 7.4)
1.6330252
Log P
1.6330266
Molar Refractivity
80.0374
Polarizability
30.125143
Polar Surface Area
49.33
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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