Molecule

ID:76097

General Information
Structure
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c1-16-10-5-3-9(4-6-10)11-7-14-8-12(11)13(15)17-2/h3-6,11-12,14H,7-8H2,1-2H3/t11-,12-/m0/s1
InChIKey
YZBHPTZUARKXKZ-RYUDHWBXSA-N
Canonic Smiles
COC(=O)[C@H]1CNC[C@H]1c1ccc(cc1)OC
Isomeric Smiles
N1C[C@H](C(=O)OC)[C@H](c2ccc(cc2)OC)C1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.1325424
LogD (pH = 7.4)
-1.3284037
Log P
1.0785706
Molar Refractivity
64.1192
Polarizability
25.456877
Polar Surface Area
47.56
Rotatable Bonds
4
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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