Molecule

ID:74693

General Information
Structure
Molecular Formula
C₁₀H₈IN₃O₂
Molecular Mass
329.09389
Exact Mass
328.96612451
Charge
0
InChI
InChI=1S/C10H8IN3O2/c11-6-1-3-7(4-2-6)14-9(12)8(5-13-14)10(15)16/h1-5H,12H2,(H,15,16)
InChIKey
LQKIUOGHFVHQPX-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc(cc1)n1ncc(c1N)C(=O)O
Isomeric Smiles
n1cc(c(n1c1ccc(cc1)I)N)C(=O)O
Calculated Properties
JChem
Acid pKa
4.1068354
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.131342
LogD (pH = 7.4)
-0.5496763
Log P
2.5559568
Molar Refractivity
68.9921
Polarizability
26.123892
Polar Surface Area
81.14
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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