Molecule
ID:17767
General Information
Molecular Formula
C₈H₁₇NO₂
Molecular Mass
159.22608
Exact Mass
159.12592879
Charge
0
InChI
InChI=1S/C8H17NO2/c1-6(2)9(7(3)4)5-8(10)11/h6-7H,5H2,1-4H3,(H,10,11)
InChIKey
HJOTVKSRXFESJH-UHFFFAOYSA-N
Canonic Smiles
CC(N(C(C)C)CC(=O)O)C
Isomeric Smiles
N(CC(=O)O)(C(C)C)C(C)C
Calculated Properties
JChem
Acid pKa
2.1728723
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5158112
LogD (pH = 7.4)
-1.5157888
Log P
-1.515699
Molar Refractivity
44.4075
Polarizability
17.506392
Polar Surface Area
40.54
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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