Molecule
ID:85466
General Information
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c12-10-4-2-1-3-9(10)11-5-7-13-8-6-11/h1-4,12H,5-8H2
InChIKey
VMPYFWTYGZZUMY-UHFFFAOYSA-N
Canonic Smiles
Oc1ccccc1N1CCOCC1
Isomeric Smiles
N1(c2c(cccc2)O)CCOCC1
Calculated Properties
JChem
Acid pKa
10.190332
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5592121
LogD (pH = 7.4)
1.5585243
Log P
1.5592239
Molar Refractivity
51.542
Polarizability
19.402458
Polar Surface Area
32.7
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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