Molecule

ID:76282

General Information
Structure
Molecular Formula
C₁₃H₁₇NO₅
Molecular Mass
267.27778
Exact Mass
267.11067265
Charge
0
InChI
InChI=1S/C11H15NO.C2H2O4/c1-9-2-4-10(5-3-9)11-8-12-6-7-13-11;3-1(4)2(5)6/h2-5,11-12H,6-8H2,1H3;(H,3,4)(H,5,6)
InChIKey
LJOJKVKVTFVRQJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.Cc1ccc(cc1)C1OCCNC1
Isomeric Smiles
O=C(O)C(=O)O.N1CC(c2ccc(cc2)C)OCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.6680969
LogD (pH = 7.4)
1.0640968
Log P
1.8862827
Molar Refractivity
53.0919
Polarizability
20.955933
Polar Surface Area
21.26
Rotatable Bonds
2
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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