Molecule

ID:44925

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃IN₂O₄
Molecular Mass
434.26929
Exact Mass
434.07025523
Charge
0
InChI
InChI=1S/C16H23IN2O4/c1-16(2,3)23-15(20)19-8-7-11(9-19)10-22-14-12(21-4)5-6-13(17)18-14/h5-6,11H,7-10H2,1-4H3
InChIKey
DWIGUBVOWDPBEV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(nc1OCC1CCN(C1)C(=O)OC(C)(C)C)I
Isomeric Smiles
c1c(nc(c(c1)OC)OCC1CN(CC1)C(=O)OC(C)(C)C)I
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.9807603
LogD (pH = 7.4)
2.9807606
Log P
2.9807606
Molar Refractivity
95.4813
Polarizability
37.54303
Polar Surface Area
60.89
Rotatable Bonds
6
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
No Data Available
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Molecule Details
References
Bioactivity
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