Molecule

ID:77751

General Information
Structure
MolImage
Molecular Formula
C₆H₉NO
Molecular Mass
111.14176
Exact Mass
111.06841391
Charge
0
InChI
InChI=1S/C6H9NO/c1-5-2-3-8-6(5)4-7/h2-3H,4,7H2,1H3
InChIKey
CTGIVQJZUKJDNH-UHFFFAOYSA-N
Canonic Smiles
NCc1occc1C
Isomeric Smiles
o1ccc(c1CN)C
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-1.787365
LogD (pH = 7.4)
-0.099005535
Log P
0.6726823
Molar Refractivity
31.9635
Polarizability
12.317284
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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