Molecule

ID:128277

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇NO₃
Molecular Mass
211.25758
Exact Mass
211.12084341
Charge
0
InChI
InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3
InChIKey
RHCSKNNOAZULRK-UHFFFAOYSA-N
Canonic Smiles
NCCc1cc(OC)c(c(c1)OC)OC
Isomeric Smiles
O(c1cc(cc(OC)c1OC)CCN)C
Calculated Properties
JChem
LogD (pH = 7.4)
-0.98
LogD (pH = 5.5)
-2.05
Log P
0.91
Rotatable Bonds
5
H Donor
1
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
9.32
Polar Surface Area
53.71
Polarizability
23.10
Molar Refractivity
58.68
LOG S
-1.18
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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