Molecule

ID:65516

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇IN₂O₃
Molecular Mass
376.19015
Exact Mass
376.02839041
Charge
0
InChI
InChI=1S/C13H17IN2O3/c1-13(2,3)19-12(17)16-9-7-10(14)15-8-5-4-6-18-11(8)9/h7H,4-6H2,1-3H3,(H,15,16,17)
InChIKey
BWOYFYVLFOCVOR-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1cc(I)nc2c1OCCC2
Isomeric Smiles
c1(cc(c2c(n1)CCCO2)NC(=O)OC(C)(C)C)I
Calculated Properties
JChem
Acid pKa
11.984744
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.828634
LogD (pH = 7.4)
2.828756
Log P
2.8287685
Molar Refractivity
81.2139
Polarizability
31.273294
Polar Surface Area
60.45
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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