Molecule

ID:101563

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO
Molecular Mass
139.19492
Exact Mass
139.09971404
Charge
0
InChI
InChI=1S/C8H13NO/c1-8(2,7-10)9-5-3-4-6-9/h3-6,10H,7H2,1-2H3
InChIKey
LPIKPFDHQPUHMF-UHFFFAOYSA-N
Canonic Smiles
OCC(n1cccc1)(C)C
Isomeric Smiles
n1(C(CO)(C)C)cccc1
Calculated Properties
JChem
Acid pKa
14.70619
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.2838557
LogD (pH = 7.4)
1.2838557
Log P
1.2838557
Molar Refractivity
41.0628
Polarizability
15.937903
Polar Surface Area
25.16
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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