Molecule

ID:69731

General Information
Structure
Molecular Formula
C₁₁H₂₁NO₄
Molecular Mass
231.28874
Exact Mass
231.14705816
Charge
0
InChI
InChI=1S/C11H21NO4/c1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t7-,8-/m0/s1
InChIKey
QJCNLJWUIOIMMF-YUMQZZPRSA-N
Canonic Smiles
CC[C@@H]([C@@H](C(=O)O)NC(=O)OC(C)(C)C)C
Isomeric Smiles
C(=O)([C@@H](NC(=O)OC(C)(C)C)[C@H](CC)C)O
Calculated Properties
JChem
Acid pKa
4.194812
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.92185324
LogD (pH = 7.4)
-0.79152995
Log P
2.24545
Molar Refractivity
58.9669
Polarizability
23.466265
Polar Surface Area
75.63
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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