Molecule

ID:33009

General Information
Structure
Molecular Formula
C₁₀H₁₃IN₂O₂
Molecular Mass
320.12689
Exact Mass
320.00217567
Charge
0
InChI
InChI=1S/C10H13IN2O2/c1-10(2,3)9(15)13-6-4-5-12-8(11)7(6)14/h4-5,14H,1-3H3,(H,12,13,15)
InChIKey
YPBLOIHQOGCARH-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1ccnc(c1O)I
Isomeric Smiles
c1cnc(c(c1NC(=O)C(C)(C)C)O)I
Calculated Properties
JChem
Acid pKa
6.8953776
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.4335957
LogD (pH = 7.4)
1.8592548
Log P
2.450787
Molar Refractivity
67.518
Polarizability
25.792776
Polar Surface Area
62.22
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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