Molecule

ID:52

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃NO₂
Molecular Mass
131.17292
Exact Mass
131.09462866
Charge
0
InChI
InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
InChIKey
AGPKZVBTJJNPAG-WHFBIAKZSA-N
Canonic Smiles
CC[C@@H]([C@@H](C(=O)O)N)C
Isomeric Smiles
OC(=O)[C@@H](N)[C@H](CC)C
Calculated Properties
JChem
LogD (pH = 7.4)
-1.51
LogD (pH = 5.5)
-1.51
Log P
-1.51
Rotatable Bonds
3
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
2.79
Polar Surface Area
63.32
Polarizability
14.15
Molar Refractivity
34.09
LOG S
-1.17
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation