Molecule

ID:18609

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₂
Molecular Mass
168.19308
Exact Mass
168.08987763
Charge
0
InChI
InChI=1S/C8H12N2O2/c1-4-10-6(3)7(8(11)12)5(2)9-10/h4H2,1-3H3,(H,11,12)
InChIKey
UFMMFQJSODNLIG-UHFFFAOYSA-N
Canonic Smiles
CCn1nc(c(c1C)C(=O)O)C
Isomeric Smiles
c1(c(nn(c1C)CC)C)C(=O)O
Calculated Properties
JChem
Acid pKa
1.9934934
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.6915128
LogD (pH = 7.4)
-2.7246325
Log P
0.2029946
Molar Refractivity
56.7074
Polarizability
16.647385
Polar Surface Area
55.12
Rotatable Bonds
2
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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