Molecule

ID:78068

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉IN₄O
Molecular Mass
352.13053
Exact Mass
351.98210893
Charge
0
InChI
InChI=1S/C12H9IN4O/c13-7-3-1-6(2-4-7)8-5-15-10-9(8)11(18)17-12(14)16-10/h1-5H,(H4,14,15,16,17,18)
InChIKey
PCDOICLRIVXYQF-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc(cc1)c1c[nH]c2c1c(=O)[nH]c(n2)N
Isomeric Smiles
n1c([nH]c(=O)c2c1[nH]cc2c1ccc(cc1)I)N
Calculated Properties
JChem
Acid pKa
10.994002
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.1804488
LogD (pH = 7.4)
2.2418447
Log P
2.2424066
Molar Refractivity
78.6995
Polarizability
29.878717
Polar Surface Area
83.27
Rotatable Bonds
1
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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