Molecule

ID:77238

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃O₃
Molecular Mass
209.20194
Exact Mass
209.08004123
Charge
0
InChI
InChI=1S/C9H11N3O3/c10-12-9(13)4-11-6-1-2-7-8(3-6)15-5-14-7/h1-3,11H,4-5,10H2,(H,12,13)
InChIKey
NYDCNKADRCHWOP-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CNc1ccc2c(c1)OCO2
Isomeric Smiles
O1c2c(ccc(c2)NCC(=O)NN)OC1
Calculated Properties
JChem
Acid pKa
12.01513
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.5576278
LogD (pH = 7.4)
-0.5562054
Log P
-0.5561776
Molar Refractivity
54.4096
Polarizability
20.31491
Polar Surface Area
85.61
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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