Molecule

ID:116157

General Information
Structure
Molecular Formula
C₈H₁₁N₃O₃
Molecular Mass
197.19124
Exact Mass
197.08004123
Charge
0
InChI
InChI=1S/C8H11N3O3/c1-5-9-8(14-10-5)6-2-11(3-6)4-7(12)13/h6H,2-4H2,1H3,(H,12,13)
InChIKey
LJQLQIKTRUTHKX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN1CC(C1)c1onc(n1)C
Isomeric Smiles
n1c(C2CN(C2)CC(=O)O)onc1C
Calculated Properties
JChem
Acid pKa
2.7378643
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.6350436
LogD (pH = 7.4)
-3.3138173
Log P
-2.6127398
Molar Refractivity
48.0401
Polarizability
17.80554
Polar Surface Area
79.46
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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