Molecule

ID:87991

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀IN₃O₂
Molecular Mass
389.23197
Exact Mass
389.0600249
Charge
0
InChI
InChI=1S/C14H20IN3O2/c1-14(2,3)20-13(19)18-8-6-17(7-9-18)12-5-4-11(15)10-16-12/h4-5,10H,6-9H2,1-3H3
InChIKey
RJHWOWJRQNENIC-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc(nc1)N1CCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
N1(C(=O)OC(C)(C)C)CCN(c2ccc(cn2)I)CC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.0739696
LogD (pH = 7.4)
3.1334662
Log P
3.134284
Molar Refractivity
87.7562
Polarizability
33.507233
Polar Surface Area
45.67
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
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Molecule Details
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References
Bioactivity
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