Molecule

ID:38040

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O₂
Molecular Mass
177.16008
Exact Mass
177.05382648
Charge
0
InChI
InChI=1S/C8H7N3O2/c1-5-3-9-7-2-6(8(12)13)10-11(7)4-5/h2-4H,1H3,(H,12,13)
InChIKey
KTXQJOIYJTZWDA-UHFFFAOYSA-N
Canonic Smiles
Cc1cnc2n(c1)nc(c2)C(=O)O
Isomeric Smiles
c1(nn2c(c1)ncc(c2)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.134344
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.129162
LogD (pH = 7.4)
-2.2465136
Log P
1.2098272
Molar Refractivity
55.699
Polarizability
16.569765
Polar Surface Area
67.49
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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