Molecule

ID:90069

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇NO₄
Molecular Mass
227.25698
Exact Mass
227.11575803
Charge
0
InChI
InChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-8-5-4-7(6-8)9(13)14/h4-5,7-8H,6H2,1-3H3,(H,12,15)(H,13,14)/t7-,8-/m0/s1
InChIKey
WOUNTSATDZJBLP-YUMQZZPRSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@H]1C=C[C@@H](C1)C(=O)O
Isomeric Smiles
N([C@@H]1C[C@H](C=C1)C(=O)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.369589
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.07835983
LogD (pH = 7.4)
-1.6731874
Log P
1.2380707
Molar Refractivity
58.4075
Polarizability
22.50623
Polar Surface Area
75.63
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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