Molecule

ID:31970

General Information
Structure
MolImage
Molecular Formula
C₅H₇N₃O₃
Molecular Mass
157.12738
Exact Mass
157.0487411
Charge
0
InChI
InChI=1S/C5H7N3O3/c9-3-4-1-8(7-6-4)2-5(10)11/h1,9H,2-3H2,(H,10,11)
InChIKey
CUCDGFYVAKSXCP-UHFFFAOYSA-N
Canonic Smiles
OCc1nnn(c1)CC(=O)O
Isomeric Smiles
n1n(cc(n1)CO)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.0876489
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.5702262
LogD (pH = 7.4)
-4.6509542
Log P
-1.1876645
Molar Refractivity
45.6967
Polarizability
13.146402
Polar Surface Area
88.24
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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