Molecule

ID:71087

General Information
Structure
Molecular Formula
C₁₁H₁₁N₃O₃
Molecular Mass
233.22334
Exact Mass
233.08004123
Charge
0
InChI
InChI=1S/C11H11N3O3/c1-17-10-4-2-9(3-5-10)6-13-7-11(12-8-13)14(15)16/h2-5,7-8H,6H2,1H3
InChIKey
VAXHFZPLOZDEGZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)Cn1cnc(c1)[N+](=O)[O-]
Isomeric Smiles
c1nc(cn1Cc1ccc(cc1)OC)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.1796954
LogD (pH = 7.4)
2.1796954
Log P
2.1796954
Molar Refractivity
61.6193
Polarizability
22.938904
Polar Surface Area
70.19
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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