Molecule

ID:39360

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)12-6-4-5-8(7-12)9(13)14/h5H,4,6-7H2,1-3H3,(H,13,14)
InChIKey
KKHQYUPHBPYITH-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC=C(C1)C(=O)O)OC(C)(C)C
Isomeric Smiles
C1CN(CC(=C1)C(=O)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.5018387
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.13127469
LogD (pH = 7.4)
-1.6377736
Log P
1.1697204
Molar Refractivity
58.7923
Polarizability
22.50623
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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