Molecule

ID:50568

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃IN₂O₃
Molecular Mass
418.26989
Exact Mass
418.07534061
Charge
0
InChI
InChI=1S/C16H23IN2O3/c1-11-7-13(17)14(18-8-11)21-10-12-5-6-19(9-12)15(20)22-16(2,3)4/h7-8,12H,5-6,9-10H2,1-4H3
InChIKey
CKROMISXVJDZFA-UHFFFAOYSA-N
Canonic Smiles
Cc1cnc(c(c1)I)OCC1CCN(C1)C(=O)OC(C)(C)C
Isomeric Smiles
c1(cnc(c(c1)I)OCC1CN(CC1)C(=O)OC(C)(C)C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.6191804
LogD (pH = 7.4)
3.6192646
Log P
3.6192656
Molar Refractivity
94.3512
Polarizability
36.656063
Polar Surface Area
51.66
Rotatable Bonds
5
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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