Molecule

ID:43434

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₂
Molecular Mass
125.12528
Exact Mass
125.04767847
Charge
0
InChI
InChI=1S/C6H7NO2/c1-9-5(8)6(4-7)2-3-6/h2-3H2,1H3
InChIKey
QNQYMXXUAFDGIQ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1(CC1)C#N
Isomeric Smiles
C1C(C1)(C(=O)OC)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.5080003
LogD (pH = 7.4)
0.5080003
Log P
0.5080003
Molar Refractivity
30.0095
Polarizability
11.729924
Polar Surface Area
50.09
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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