Molecule

ID:40350

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₃
Molecular Mass
235.23922
Exact Mass
235.09569129
Charge
0
InChI
InChI=1S/C11H13N3O3/c1-7-12-13-11(15)14(7)8-4-5-9(16-2)10(6-8)17-3/h4-6H,1-3H3,(H,13,15)
InChIKey
INVSRAALTRUHNT-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)n1c(C)n[nH]c1=O
Isomeric Smiles
n1(c(=O)[nH]nc1C)c1cc(c(cc1)OC)OC
Calculated Properties
JChem
Acid pKa
9.648841
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0064051
LogD (pH = 7.4)
1.0041758
Log P
1.0064336
Molar Refractivity
60.7663
Polarizability
23.26886
Polar Surface Area
63.16
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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