Molecule

ID:32533

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₃
Molecular Mass
178.14484
Exact Mass
178.03784206
Charge
0
InChI
InChI=1S/C8H6N2O3/c1-13-6-4-10-3-5(2-9)7(6)8(11)12/h3-4H,1H3,(H,11,12)
InChIKey
LLCIVMLWBCMHRH-UHFFFAOYSA-N
Canonic Smiles
COc1cncc(c1C(=O)O)C#N
Isomeric Smiles
c1(cncc(c1C(=O)O)C#N)OC
Calculated Properties
JChem
Acid pKa
4.175207
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.2306069
LogD (pH = 7.4)
-2.9385982
Log P
0.11158122
Molar Refractivity
43.3421
Polarizability
16.220575
Polar Surface Area
83.21
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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