Molecule

ID:40779

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂O₂
Molecular Mass
150.13474
Exact Mass
150.04292744
Charge
0
InChI
InChI=1S/C7H6N2O2/c1-11-6-2-3-9-7(10)5(6)4-8/h2-3H,1H3,(H,9,10)
InChIKey
MWGIDWPSRDMIQN-UHFFFAOYSA-N
Canonic Smiles
COc1cc[nH]c(=O)c1C#N
Isomeric Smiles
c1c[nH]c(=O)c(c1OC)C#N
Calculated Properties
JChem
Acid pKa
7.34913
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.46286902
LogD (pH = 7.4)
-0.7322846
Log P
-0.45746565
Molar Refractivity
39.7424
Polarizability
14.213123
Polar Surface Area
62.12
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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