Molecule

ID:40214

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O
Molecular Mass
161.16068
Exact Mass
161.05891186
Charge
0
InChI
InChI=1S/C8H7N3O/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12)
InChIKey
QCDMYEHBRNFUQG-UHFFFAOYSA-N
Canonic Smiles
Oc1ncn(n1)c1ccccc1
Isomeric Smiles
n1c(nn(c1)c1ccccc1)O
Calculated Properties
JChem
LogD (pH = 7.4)
1.06
LogD (pH = 5.5)
1.73
Log P
1.75
Rotatable Bonds
1
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
6.78
Polar Surface Area
50.94
Polarizability
15.93
Molar Refractivity
45.52
LOG S
-2.04
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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