Molecule

ID:43474

General Information
Structure
MolImage
Molecular Formula
C₅H₇N₃O₂
Molecular Mass
141.12798
Exact Mass
141.05382648
Charge
0
InChI
InChI=1S/C5H7N3O2/c1-10-5(9)3-2-4(6)8-7-3/h2H,1H3,(H3,6,7,8)
InChIKey
WUKSVVOCYHTIMV-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc([nH]n1)N
Isomeric Smiles
c1(cc([nH]n1)N)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.822201
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.27291703
LogD (pH = 7.4)
-0.27447763
Log P
-0.27287784
Molar Refractivity
35.3524
Polarizability
12.812674
Polar Surface Area
81.0
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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