Molecule

ID:39367

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅NO₄
Molecular Mass
189.209
Exact Mass
189.10010797
Charge
0
InChI
InChI=1S/C8H15NO4/c1-8(2,3)13-7(12)9-5-4-6(10)11/h4-5H2,1-3H3,(H,9,12)(H,10,11)
InChIKey
WCFJUSRQHZPVKY-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCCC(=O)O
Isomeric Smiles
C(CNC(=O)OC(C)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.445136
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.5084576
LogD (pH = 7.4)
-2.2711692
Log P
0.5816346
Molar Refractivity
45.5758
Polarizability
17.99616
Polar Surface Area
75.63
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation