Molecule

ID:15490

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)13-8-4-5-12-6-7(8)11/h4-6H,1-3H3,(H,12,13,14)
InChIKey
GPMKCDBJLNTANL-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1ccncc1I
Isomeric Smiles
c1(cnccc1NC(=O)C(C)(C)C)I
Calculated Properties
JChem
Acid pKa
12.431497
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.704233
LogD (pH = 7.4)
2.7215345
Log P
2.7217646
Molar Refractivity
65.829
Polarizability
25.01586
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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