Molecule

ID:102170

General Information
Structure
MolImage
Molecular Formula
C₈H₁₇NO₂
Molecular Mass
159.22608
Exact Mass
159.12592879
Charge
0
InChI
InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)
InChIKey
AKVBCGQVQXPRLD-UHFFFAOYSA-N
Canonic Smiles
CCCCCCC(C(=O)O)N
Isomeric Smiles
CCCCCCC(N)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-0.54
LogD (pH = 5.5)
-0.54
Log P
-0.54
Rotatable Bonds
6
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
2.89
Polar Surface Area
63.32
Polarizability
18.72
Molar Refractivity
43.43
LOG S
-2.29
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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