Molecule

ID:71076

General Information
Structure
Molecular Formula
C₈H₁₁NO
Molecular Mass
137.17904
Exact Mass
137.08406398
Charge
0
InChI
InChI=1S/C8H11NO/c10-6-2-4-8-3-1-5-9-7-8/h1,3,5,7,10H,2,4,6H2
InChIKey
ZUGAIMFLQLPTKB-UHFFFAOYSA-N
Canonic Smiles
OCCCc1cccnc1
Isomeric Smiles
n1cc(CCCO)ccc1
Calculated Properties
JChem
Acid pKa
15.963308
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.4421188
LogD (pH = 7.4)
0.71598786
Log P
0.7214535
Molar Refractivity
40.073
Polarizability
15.493839
Polar Surface Area
33.12
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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