Molecule

ID:21392

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃IN₂O
Molecular Mass
304.12749
Exact Mass
304.00726105
Charge
0
InChI
InChI=1S/C10H13IN2O/c1-10(2,3)9(14)13-8-6-4-5-7(11)12-8/h4-6H,1-3H3,(H,12,13,14)
InChIKey
IQGOXDICYLCUCO-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1cccc(n1)I
Isomeric Smiles
C(=O)(C(C)(C)C)Nc1cccc(n1)I
Calculated Properties
JChem
Acid pKa
11.933015
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3488052
LogD (pH = 7.4)
3.3487976
Log P
3.3488097
Molar Refractivity
65.8506
Polarizability
25.090271
Polar Surface Area
41.99
Rotatable Bonds
2
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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