Molecule

ID:30494

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₃
Molecular Mass
156.13932
Exact Mass
156.05349213
Charge
0
InChI
InChI=1S/C6H8N2O3/c1-2-10-6(9)4-3-8-11-5(4)7/h3H,2,7H2,1H3
InChIKey
HKXQLDZBVOTKEJ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnoc1N
Isomeric Smiles
c1(c(onc1)N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
13.062735
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6084369
LogD (pH = 7.4)
0.6084402
Log P
0.6084412
Molar Refractivity
38.2276
Polarizability
13.8681755
Polar Surface Area
78.35
Rotatable Bonds
3
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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