Molecule

ID:33018

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅IN₂O₂
Molecular Mass
334.15347
Exact Mass
334.01782573
Charge
0
InChI
InChI=1S/C11H15IN2O2/c1-11(2,3)10(15)14-7-5-6-13-9(12)8(7)16-4/h5-6H,1-4H3,(H,13,14,15)
InChIKey
HEOFKBIGTLFGBD-UHFFFAOYSA-N
Canonic Smiles
COc1c(ccnc1I)NC(=O)C(C)(C)C
Isomeric Smiles
c1cnc(c(c1NC(=O)C(C)(C)C)OC)I
Calculated Properties
JChem
Acid pKa
11.854302
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.596512
LogD (pH = 7.4)
2.5966644
Log P
2.596681
Molar Refractivity
72.0003
Polarizability
27.6633
Polar Surface Area
51.22
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
No Data Available
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Molecule Details
References
Bioactivity
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