Molecule

ID:81005

General Information
Structure
MolImage
Molecular Formula
C₇H₅NO₂
Molecular Mass
135.1201
Exact Mass
135.03202841
Charge
0
InChI
InChI=1S/C7H5NO2/c8-4-3-6(9)7-2-1-5-10-7/h1-2,5H,3H2
InChIKey
RZNSHBXVTAHWPP-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1ccco1
Isomeric Smiles
N#CCC(=O)c1ccco1
Calculated Properties
JChem
Acid pKa
11.322081
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.5413166
LogD (pH = 7.4)
0.54126537
Log P
0.5413173
Molar Refractivity
34.1751
Polarizability
12.673853
Polar Surface Area
54.0
Rotatable Bonds
2
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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