Molecule

ID:62040

General Information
Structure
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c1-7-4-9-10(5-8(7)6-11)13-3-2-12-9/h4-5H,2-3,6,11H2,1H3
InChIKey
QAILQHJDHDCILG-UHFFFAOYSA-N
Canonic Smiles
NCc1cc2OCCOc2cc1C
Isomeric Smiles
c12c(cc(c(c1)CN)C)OCCO2
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.8549361
LogD (pH = 7.4)
-0.8608531
Log P
1.1255682
Molar Refractivity
50.53
Polarizability
19.76139
Polar Surface Area
44.48
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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