Molecule

ID:32493

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₃
Molecular Mass
193.19924
Exact Mass
193.07389322
Charge
0
InChI
InChI=1S/C10H11NO3/c1-13-9-6-5-8(4-3-7-12)11-10(9)14-2/h5-6,12H,7H2,1-2H3
InChIKey
OYBROCBIXNDTLK-UHFFFAOYSA-N
Canonic Smiles
COc1nc(ccc1OC)C#CCO
Isomeric Smiles
c1(c(nc(cc1)C#CCO)OC)OC
Calculated Properties
JChem
Acid pKa
13.970894
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1270186
LogD (pH = 7.4)
1.1270326
Log P
1.127033
Molar Refractivity
49.2168
Polarizability
19.53891
Polar Surface Area
51.58
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
References
Bioactivity
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