Molecule

ID:115915

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O₃
Molecular Mass
197.19124
Exact Mass
197.08004123
Charge
0
InChI
InChI=1S/C8H11N3O3/c1-4-5(2-3-6(12)13)7(14)11-8(9)10-4/h2-3H2,1H3,(H,12,13)(H3,9,10,11,14)
InChIKey
KLSOIGCJUZQUEI-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(N)[nH]c(=O)c1CCC(=O)O
Isomeric Smiles
c1(c(=O)[nH]c(nc1C)N)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.794819
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.1882987
LogD (pH = 7.4)
-3.7899842
Log P
-1.5164573
Molar Refractivity
49.1921
Polarizability
18.211447
Polar Surface Area
104.78
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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