Molecule

ID:32494

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c1-4-5-8-6-7-9(12-2)10(11-8)13-3/h4,6-7H,1,5H2,2-3H3
InChIKey
DWNPBGILLMBQPP-UHFFFAOYSA-N
Canonic Smiles
C=CCc1ccc(c(n1)OC)OC
Isomeric Smiles
c1(c(nc(cc1)CC=C)OC)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.006983
LogD (pH = 7.4)
2.0071726
Log P
2.007175
Molar Refractivity
51.0045
Polarizability
19.750378
Polar Surface Area
31.35
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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