Molecule
ID:82802
General Information
Molecular Formula
C₁₁H₁₃NO₂
Molecular Mass
191.22642
Exact Mass
191.09462866
Charge
0
InChI
InChI=1S/C11H13NO2/c1-2-14-12-8-9-3-4-11-10(7-9)5-6-13-11/h3-4,7-8H,2,5-6H2,1H3
InChIKey
DMCZNSMZRTWQHA-UHFFFAOYSA-N
Canonic Smiles
CCO/N=C/c1ccc2c(c1)CCO2
Isomeric Smiles
O1c2c(cc(cc2)/C=N/OCC)CC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.3060927
LogD (pH = 7.4)
2.3121362
Log P
2.312214
Molar Refractivity
55.4674
Polarizability
20.80813
Polar Surface Area
30.82
Rotatable Bonds
3
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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