Molecule

ID:115403

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₃
Molecular Mass
235.23922
Exact Mass
235.09569129
Charge
0
InChI
InChI=1S/C11H13N3O3/c1-3-6-17-7-4-5-12-9-8(7)10(15)13-11(16)14(9)2/h4-5H,3,6H2,1-2H3,(H,13,15,16)
InChIKey
RVDAXJWRJRFMBU-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccnc2c1c(=O)[nH]c(=O)n2C
Isomeric Smiles
n1(c2c(c(=O)[nH]c1=O)c(ccn2)OCCC)C
Calculated Properties
JChem
Acid pKa
8.884099
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7085478
LogD (pH = 7.4)
0.6955925
Log P
0.7094578
Molar Refractivity
60.7844
Polarizability
22.703718
Polar Surface Area
71.53
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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