Molecule

ID:62624

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉IN₄O
Molecular Mass
374.22063
Exact Mass
374.06035925
Charge
0
InChI
InChI=1S/C13H19IN4O/c1-9(19)18-7-5-4-6-11(18)12-10(14)8-15-13(16-12)17(2)3/h8,11H,4-7H2,1-3H3
InChIKey
HTUFDDVNHKMNDD-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N1CCCCC1c1nc(ncc1I)N(C)C
Isomeric Smiles
n1c(C2N(C(=O)C)CCCC2)c(cnc1N(C)C)I
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.0774796
LogD (pH = 7.4)
2.0775938
Log P
2.0775952
Molar Refractivity
84.6384
Polarizability
31.93562
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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