Molecule

ID:63281

General Information
Structure
MolImage
Molecular Formula
C₄H₄N₂O
Molecular Mass
96.08736
Exact Mass
96.03236276
Charge
0
InChI
InChI=1S/C4H4N2O/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)
InChIKey
DNCYBUMDUBHIJZ-UHFFFAOYSA-N
Canonic Smiles
O=c1ccnc[nH]1
Isomeric Smiles
c1(=O)[nH]cncc1
Calculated Properties
JChem
Acid pKa
11.7516165
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.5579487
LogD (pH = 7.4)
-0.5578019
Log P
-0.55778265
Molar Refractivity
24.8592
Polarizability
9.101085
Polar Surface Area
41.46
Rotatable Bonds
0
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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