Molecule

ID:21448

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃IN₂O₂
Molecular Mass
320.12689
Exact Mass
320.00217567
Charge
0
InChI
InChI=1S/C10H13IN2O2/c1-10(2,3)15-9(14)13-7-4-5-12-8(11)6-7/h4-6H,1-3H3,(H,12,13,14)
InChIKey
PUTKGLACVBDVLW-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1ccnc(c1)I
Isomeric Smiles
c1cnc(cc1NC(=O)OC(C)(C)C)I
Calculated Properties
JChem
Acid pKa
12.64893
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6280305
LogD (pH = 7.4)
2.628064
Log P
2.6280665
Molar Refractivity
67.2639
Polarizability
25.856644
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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