Molecule

ID:37551

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃N₃O₃
Molecular Mass
199.20712
Exact Mass
199.09569129
Charge
0
InChI
InChI=1S/C8H13N3O3/c1-8(2,3)14-7(13)11-5-9-6(4-12)10-11/h5,12H,4H2,1-3H3
InChIKey
TUAGEPQVWDMJHW-UHFFFAOYSA-N
Canonic Smiles
OCc1ncn(n1)C(=O)OC(C)(C)C
Isomeric Smiles
C(C)(C)(C)OC(=O)n1nc(nc1)CO
Calculated Properties
JChem
Acid pKa
13.34187
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.36272526
LogD (pH = 7.4)
0.3627248
Log P
0.36272532
Molar Refractivity
49.9456
Polarizability
18.787966
Polar Surface Area
77.24
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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