Molecule

ID:67290

General Information
Structure
MolImage
Molecular Formula
C₈H₁₇NO₂
Molecular Mass
159.22608
Exact Mass
159.12592879
Charge
0
InChI
InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)
InChIKey
AYXYPKUFHZROOJ-UHFFFAOYSA-N
Canonic Smiles
NCC(CC(=O)O)CC(C)C
Isomeric Smiles
C(=O)(CC(CC(C)C)CN)O
Calculated Properties
JChem
Acid pKa
4.8009205
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.4076396
LogD (pH = 7.4)
-1.3444575
Log P
-1.3455846
Molar Refractivity
43.68
Polarizability
17.506392
Polar Surface Area
63.32
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