Molecule

ID:101367

General Information
Structure
Molecular Formula
C₆H₉NO
Molecular Mass
111.14176
Exact Mass
111.06841391
Charge
0
InChI
InChI=1S/C6H9NO/c1-5-6(4-7)2-3-8-5/h2-3H,4,7H2,1H3
InChIKey
JBJAKJOQAZHEJQ-UHFFFAOYSA-N
Canonic Smiles
Cc1occc1CN
Isomeric Smiles
c1(c(occ1)C)CN
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-2.4474745
LogD (pH = 7.4)
-1.0885684
Log P
0.4388211
Molar Refractivity
32.1945
Polarizability
12.31879
Polar Surface Area
39.16
Rotatable Bonds
1
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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