Molecule

ID:64962

General Information
Structure
MolImage
Molecular Formula
C₅H₇N₃O₂
Molecular Mass
141.12798
Exact Mass
141.05382648
Charge
0
InChI
InChI=1S/C5H7N3O2/c6-4-1-3(7-8-4)2-5(9)10/h1H,2H2,(H,9,10)(H3,6,7,8)
InChIKey
WROZCSTUPGWSLS-UHFFFAOYSA-N
Canonic Smiles
Nc1cc([nH]n1)CC(=O)O
Isomeric Smiles
[nH]1c(cc(n1)N)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.3393688
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.307523
LogD (pH = 7.4)
-3.7440462
Log P
-1.1526523
Molar Refractivity
35.9444
Polarizability
12.584971
Polar Surface Area
92.0
Rotatable Bonds
2
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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