Molecule

ID:135630

General Information
Structure
MolImage
Molecular Formula
C₇H₁₅NO₃
Molecular Mass
161.1989
Exact Mass
161.10519335
Charge
0
InChI
InChI=1S/C7H15NO3/c1-5(2)6(7(10)11)8-3-4-9/h5-6,8-9H,3-4H2,1-2H3,(H,10,11)
InChIKey
AJNYQRXDVGKEIT-UHFFFAOYSA-N
Canonic Smiles
OCCNC(C(=O)O)C(C)C
Isomeric Smiles
CC(C)C(C(=O)O)NCCO
Calculated Properties
JChem
Acid pKa
2.1102753
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.4201238
LogD (pH = 7.4)
-2.420594
Log P
-2.4200404
Molar Refractivity
40.5598
Polarizability
16.328009
Polar Surface Area
69.56
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