Molecule

ID:18961

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₂
Molecular Mass
140.13992
Exact Mass
140.05857751
Charge
0
InChI
InChI=1S/C6H8N2O2/c9-6(10)2-5-8-4-1-3-7-8/h1,3-4H,2,5H2,(H,9,10)
InChIKey
QSTMEFBMAAWLLV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1cccn1
Isomeric Smiles
n1(nccc1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.940273
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.4675608
LogD (pH = 7.4)
-3.085284
Log P
0.016714463
Molar Refractivity
45.7454
Polarizability
13.241529
Polar Surface Area
55.12
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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