Molecule

ID:68322

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁IN₄O₂
Molecular Mass
428.26801
Exact Mass
428.07092393
Charge
0
InChI
InChI=1S/C16H21IN4O2/c1-16(2,3)23-15(22)21-9-7-20(8-10-21)12-6-4-5-11-13(12)14(17)19-18-11/h4-6H,7-10H2,1-3H3,(H,18,19)
InChIKey
WMEAHSPWOMNXEX-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)c1cccc2c1c(I)n[nH]2)OC(C)(C)C
Isomeric Smiles
N1(CCN(CC1)c1c2c(n[nH]c2ccc1)I)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
13.358173
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1131425
LogD (pH = 7.4)
3.1131477
Log P
3.1131485
Molar Refractivity
99.3228
Polarizability
38.698463
Polar Surface Area
61.46
Rotatable Bonds
3
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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