Molecule

ID:106108

General Information
Structure
MolImage
Molecular Formula
C₇H₁₅NO₃
Molecular Mass
161.1989
Exact Mass
161.10519335
Charge
0
InChI
InChI=1S/C7H15NO3/c1-7(2,3)11-4-5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)
InChIKey
DDCPKNYKNWXULB-UHFFFAOYSA-N
Canonic Smiles
NC(C(=O)O)COC(C)(C)C
Isomeric Smiles
CC(C)(C)OCC(N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.5221555
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.1881094
LogD (pH = 7.4)
-2.202789
Log P
-2.1882725
Molar Refractivity
40.5978
Polarizability
16.397003
Polar Surface Area
72.55
Rotatable Bonds
4
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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