Molecule

ID:59019

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₂
Molecular Mass
177.19984
Exact Mass
177.0789786
Charge
0
InChI
InChI=1S/C10H11NO2/c1-12-7-5-9-8(3-4-11-9)10(6-7)13-2/h3-6,11H,1-2H3
InChIKey
NRQBTNARWALYSB-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)c2c(c1)[nH]cc2
Isomeric Smiles
c1c(cc2[nH]ccc2c1OC)OC
Calculated Properties
JChem
Acid pKa
16.587587
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7566652
LogD (pH = 7.4)
1.7566652
Log P
1.7566652
Molar Refractivity
50.0709
Polarizability
20.57924
Polar Surface Area
34.25
Rotatable Bonds
2
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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