Molecule

ID:89150

General Information
Structure
Molecular Formula
C₆H₉NO
Molecular Mass
111.14176
Exact Mass
111.06841391
Charge
0
InChI
InChI=1S/C6H9NO/c7-5-2-1-3-6(8)4-5/h4H,1-3,7H2
InChIKey
ZZMRPOAHZITKBV-UHFFFAOYSA-N
Canonic Smiles
NC1=CC(=O)CCC1
Isomeric Smiles
O=C1CCCC(=C1)N
Calculated Properties
JChem
Acid pKa
19.11001
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.022082483
LogD (pH = 7.4)
0.022082483
Log P
0.022082485
Molar Refractivity
33.0445
Polarizability
12.020745
Polar Surface Area
43.09
Rotatable Bonds
0
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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