Molecule

ID:2195

General Information
Structure
Molecular Formula
C₈H₉N₃O₂
Molecular Mass
179.17596
Exact Mass
179.06947654
Charge
0
InChI
InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)
InChIKey
SXTSBZBQQRIYCU-UHFFFAOYSA-N
Canonic Smiles
NC(=N)Nc1ccc(cc1)C(=O)O
Isomeric Smiles
NC(=N)Nc1ccc(cc1)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.04
LogD (pH = 5.5)
-1.05
Log P
-1.04
Rotatable Bonds
2
H Donor
4
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
4.02
Polar Surface Area
99.20
Polarizability
17.58
Molar Refractivity
59.45
LOG S
-1.78
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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