Molecule

ID:65550

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O₂
Molecular Mass
177.16008
Exact Mass
177.05382648
Charge
0
InChI
InChI=1S/C8H7N3O2/c1-13-8(12)6-2-5-4-10-11-7(5)9-3-6/h2-4H,1H3,(H,9,10,11)
InChIKey
WAYSJYROSIMXRC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cnc2c(c1)cn[nH]2
Isomeric Smiles
c1(cnc2c(c1)cn[nH]2)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.687358
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.44952154
LogD (pH = 7.4)
0.44739312
Log P
0.4495743
Molar Refractivity
45.8941
Polarizability
17.535976
Polar Surface Area
67.87
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
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Molecule Details
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References
Bioactivity
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