Molecule
ID:70558
General Information
Molecular Formula
C₅H₈N₂O
Molecular Mass
112.12982
Exact Mass
112.06366289
Charge
0
InChI
InChI=1S/C5H8N2O/c1-4-3-5(8)7(2)6-4/h3,6H,1-2H3
InChIKey
JXPVQFCUIAKFLT-UHFFFAOYSA-N
Canonic Smiles
Cc1[nH]n(c(=O)c1)C
Isomeric Smiles
[nH]1n(c(=O)cc1C)C
Calculated Properties
JChem
Acid pKa
8.061717
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.38219947
LogD (pH = 7.4)
-0.4610899
Log P
-0.3810807
Molar Refractivity
42.3574
Polarizability
11.336106
Polar Surface Area
32.34
Rotatable Bonds
0
Lipinski's Rule of Five
true
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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