Molecule

ID:23728

General Information
Structure
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Molecular Formula
C₆H₈N₂O
Molecular Mass
124.14052
Exact Mass
124.06366289
Charge
0
InChI
InChI=1S/C6H8N2O/c7-6-1-2-8-3-5(6)4-9/h1-3,9H,4H2,(H2,7,8)
InChIKey
WNBVEYMTVDMSFZ-UHFFFAOYSA-N
Canonic Smiles
OCc1cnccc1N
Isomeric Smiles
c1(cnccc1N)CO
Calculated Properties
JChem
LogD (pH = 7.4)
-1.64
LogD (pH = 5.5)
-1.82
Log P
-0.84
Rotatable Bonds
1
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
8.60
Polar Surface Area
59.14
Polarizability
12.51
Molar Refractivity
35.42
LOG S
0.46
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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