Molecule

ID:82836

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c1-13(2)8-17-12(14-13)9-5-6-10(15-3)11(7-9)16-4/h5-7H,8H2,1-4H3
InChIKey
LLBMTOGCQQKFAR-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)C1=NC(CO1)(C)C
Isomeric Smiles
N1=C(c2ccc(c(c2)OC)OC)OCC1(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1883407
LogD (pH = 7.4)
2.1902535
Log P
2.1902778
Molar Refractivity
65.3204
Polarizability
25.247555
Polar Surface Area
40.05
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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