Molecule

ID:76355

General Information
Structure
Molecular Formula
C₁₄H₁₉NO₅
Molecular Mass
281.30436
Exact Mass
281.12632271
Charge
0
InChI
InChI=1S/C12H17NO.C2H2O4/c1-14-12-4-2-10(3-5-12)8-11-6-7-13-9-11;3-1(4)2(5)6/h2-5,11,13H,6-9H2,1H3;(H,3,4)(H,5,6)
InChIKey
AXDUIVRPTUUMCT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.COc1ccc(cc1)CC1CNCC1
Isomeric Smiles
O=C(C(=O)O)O.N1CC(Cc2ccc(cc2)OC)CC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.2418336
LogD (pH = 7.4)
-1.1321123
Log P
1.9985932
Molar Refractivity
57.8652
Polarizability
22.789955
Polar Surface Area
21.26
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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