Molecule

ID:39487

General Information
Structure
Molecular Formula
C₁₁H₁₇NO₄
Molecular Mass
227.25698
Exact Mass
227.11575803
Charge
0
InChI
InChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-5-6-4-7(6)8(12)9(13)14/h6-8H,4-5H2,1-3H3,(H,13,14)
InChIKey
RTWMQNSZCUYSJJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1C2CC2CN1C(=O)OC(C)(C)C
Isomeric Smiles
C12CN(C(C1C2)C(=O)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.8976936
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.60021555
LogD (pH = 7.4)
-2.2070785
Log P
1.0077027
Molar Refractivity
55.5994
Polarizability
22.048151
Polar Surface Area
66.84
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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