Molecule

ID:121663

General Information
Structure
Molecular Formula
C₁₁H₁₃N₃O₃
Molecular Mass
235.23922
Exact Mass
235.09569129
Charge
0
InChI
InChI=1S/C11H13N3O3/c1-15-8-4-3-7(5-9(8)16-2)11-13-10(6-12)17-14-11/h3-5H,6,12H2,1-2H3
InChIKey
ZNWHCVDHCJLIFE-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1noc(n1)CN
Isomeric Smiles
n1c(noc1CN)c1cc(c(cc1)OC)OC
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.555866
LogD (pH = 7.4)
0.87517124
Log P
1.0553178
Molar Refractivity
72.812
Polarizability
24.13629
Polar Surface Area
83.4
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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