Molecule

ID:121215

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃O₃
Molecular Mass
171.15396
Exact Mass
171.06439116
Charge
0
InChI
InChI=1S/C6H9N3O3/c1-12-5(10)3-2-4-7-6(11)9-8-4/h2-3H2,1H3,(H2,7,8,9,11)
InChIKey
CLEQRSHTWUEVSF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CCc1n[nH]c(n1)O
Isomeric Smiles
n1c([nH]nc1CCC(=O)OC)O
Calculated Properties
JChem
Acid pKa
6.4355445
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.3930594
LogD (pH = 7.4)
-0.4543602
Log P
0.439057
Molar Refractivity
40.6605
Polarizability
15.166341
Polar Surface Area
88.1
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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