Molecule

ID:12355

General Information
Structure
MolImage
Molecular Formula
C₇H₄N₂O₂
Molecular Mass
148.11886
Exact Mass
148.02727738
Charge
0
InChI
InChI=1S/C7H4N2O2/c8-3-6-2-1-5(4-9-6)7(10)11/h1-2,4H,(H,10,11)
InChIKey
WMHSQCDPPJRWIL-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cn1)C(=O)O
Isomeric Smiles
c1c(ncc(c1)C(=O)O)C#N
Calculated Properties
JChem
Acid pKa
3.3182135
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.5106273
LogD (pH = 7.4)
-2.7671158
Log P
0.6551028
Molar Refractivity
36.5069
Polarizability
13.661373
Polar Surface Area
73.98
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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