Molecule

ID:60856

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₃
Molecular Mass
221.21264
Exact Mass
221.08004123
Charge
0
InChI
InChI=1S/C10H11N3O3/c1-6-7(2-3-9(14)15)10(16)13-8(12-6)4-5-11-13/h4-5,12H,2-3H2,1H3,(H,14,15)
InChIKey
PBCAZFFYIIIBPF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(C)[nH]c2n(c1=O)ncc2
Isomeric Smiles
n12c(=O)c(c([nH]c1ccn2)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.7421794
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.4859707
LogD (pH = 7.4)
-3.016078
Log P
0.2720853
Molar Refractivity
57.8705
Polarizability
20.86243
Polar Surface Area
84.22
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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