Molecule
ID:58523
General Information
Molecular Formula
C₉H₁₄N₂O₂
Molecular Mass
182.21966
Exact Mass
182.1055277
Charge
0
InChI
InChI=1S/C9H14N2O2/c1-5-6(2)10-11(7(5)3)8(4)9(12)13/h8H,1-4H3,(H,12,13)
InChIKey
BKVPPWKQOYJYEY-UHFFFAOYSA-N
Canonic Smiles
CC(n1nc(c(c1C)C)C)C(=O)O
Isomeric Smiles
n1(c(c(c(n1)C)C)C)C(C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.1674685
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.20319341
LogD (pH = 7.4)
-1.85503
Log P
0.89327985
Molar Refractivity
60.3223
Polarizability
18.494846
Polar Surface Area
55.12
Rotatable Bonds
2
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
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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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