Molecule

ID:33114

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃O₂
Molecular Mass
167.16526
Exact Mass
167.06947654
Charge
0
InChI
InChI=1S/C7H9N3O2/c11-7(12)5-1-2-6-9-8-4-10(6)3-5/h4-5H,1-3H2,(H,11,12)
InChIKey
XGJLPEDJGWACIX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCc2n(C1)cnn2
Isomeric Smiles
n12c(nnc2)CCC(C1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.728433
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.501594
LogD (pH = 7.4)
-4.011558
Log P
-0.8445167
Molar Refractivity
42.1486
Polarizability
15.366524
Polar Surface Area
68.01
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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