Molecule

ID:77846

General Information
Structure
MolImage
Molecular Formula
C₈H₅NO₂
Molecular Mass
147.1308
Exact Mass
147.03202841
Charge
0
InChI
InChI=1S/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,11)
InChIKey
GYLKKXHEIIFTJH-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccc(c1)C(=O)O
Isomeric Smiles
O=C(c1cc(ccc1)C#N)O
Calculated Properties
JChem
Acid pKa
3.8770325
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.14091516
LogD (pH = 7.4)
-1.7383807
Log P
1.4869249
Molar Refractivity
39.0358
Polarizability
14.502183
Polar Surface Area
61.09
Rotatable Bonds
1
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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