Molecule

ID:62625

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉IN₄O
Molecular Mass
374.22063
Exact Mass
374.06035925
Charge
0
InChI
InChI=1S/C13H19IN4O/c1-9(19)18-6-4-5-10(8-18)12-11(14)7-15-13(16-12)17(2)3/h7,10H,4-6,8H2,1-3H3
InChIKey
DXKSKAJMWXFOJD-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N1CCCC(C1)c1nc(ncc1I)N(C)C
Isomeric Smiles
n1c(ncc(c1C1CN(C(=O)C)CCC1)I)N(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.7661643
LogD (pH = 7.4)
1.7663058
Log P
1.7663076
Molar Refractivity
84.8944
Polarizability
31.93682
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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