Molecule

ID:604

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇NO₃
Molecular Mass
211.25758
Exact Mass
211.12084341
Charge
0
InChI
InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3
InChIKey
WJAJPNHVVFWKKL-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)C(C(N)C)O)OC
Isomeric Smiles
OC(C(N)C)c1c(OC)ccc(OC)c1
Calculated Properties
JChem
LogD (pH = 7.4)
-0.86
LogD (pH = 5.5)
-2.29
Log P
0.57
Rotatable Bonds
4
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
8.83
Polar Surface Area
64.71
Polarizability
22.84
Molar Refractivity
57.84
LOG S
-1.41
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
No Data Available
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Molecule Details
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References
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Bioactivity
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