Molecule

ID:5367

General Information
Structure
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Molecular Formula
C₉H₁₀N₆O
Molecular Mass
218.2153
Exact Mass
218.09160897
Charge
0
InChI
InChI=1S/C9H10N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4,16H,(H5,10,11,14,15)/b13-12+
InChIKey
AYZRKFOEZQBUEA-OUKQBFOZSA-N
Canonic Smiles
Oc1ccc(cc1)/N=N/c1c(N)n[nH]c1N
Isomeric Smiles
c1(ccc(cc1)/N=N/c1c(N)[nH]nc1N)O
Calculated Properties
JChem
LogD (pH = 7.4)
1.29
LogD (pH = 5.5)
1.35
Log P
1.41
Rotatable Bonds
2
H Donor
4
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
7.90
Polar Surface Area
125.67
Polarizability
21.65
Molar Refractivity
65.01
LOG S
-2.53
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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