Molecule

ID:16680

General Information
Structure
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c1-2-3-7-4-9-10(5-8(7)11)13-6-12-9/h4-5H,2-3,6,11H2,1H3
InChIKey
DDSCEGQNNBUNEF-UHFFFAOYSA-N
Canonic Smiles
CCCc1cc2OCOc2cc1N
Isomeric Smiles
c12c(cc(c(c1)CCC)N)OCO2
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1502633
LogD (pH = 7.4)
2.1698563
Log P
2.1701121
Molar Refractivity
50.7685
Polarizability
19.378084
Polar Surface Area
44.48
Rotatable Bonds
2
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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