Molecule

ID:136382

General Information
Structure
Molecular Formula
C₁₁H₁₉NO₅
Molecular Mass
245.27226
Exact Mass
245.12632271
Charge
0
InChI
InChI=1S/C11H19NO5/c1-10(2,3)17-9(15)12-5-11(4-8(13)14)6-16-7-11/h4-7H2,1-3H3,(H,12,15)(H,13,14)
InChIKey
HVEKIHJCDPRFCO-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCC1(COC1)CC(=O)O
Isomeric Smiles
CC(C)(C)OC(=O)NCC1(COC1)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.3671455
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.94854563
LogD (pH = 7.4)
-2.6996791
Log P
0.2134307
Molar Refractivity
59.2398
Polarizability
23.503712
Polar Surface Area
84.86
Rotatable Bonds
6
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
No Data Available
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Molecule Details
References
Bioactivity
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