Molecule

ID:70818

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁NO₃
Molecular Mass
157.16714
Exact Mass
157.07389322
Charge
0
InChI
InChI=1S/C7H11NO3/c1-2-11-7(10)5-6(9)3-4-8/h6,9H,2-3,5H2,1H3/t6-/m1/s1
InChIKey
LOQFROBMBSKWQY-ZCFIWIBFSA-N
Canonic Smiles
CCOC(=O)C[C@@H](CC#N)O
Isomeric Smiles
C(=O)(C[C@@H](CC#N)O)OCC
Calculated Properties
JChem
Acid pKa
14.338616
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.46816704
LogD (pH = 7.4)
-0.4681671
Log P
-0.46816704
Molar Refractivity
37.9965
Polarizability
14.938807
Polar Surface Area
70.32
Rotatable Bonds
5
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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