Molecule

ID:30238

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₂
Molecular Mass
168.19308
Exact Mass
168.08987763
Charge
0
InChI
InChI=1S/C8H12N2O2/c1-5-4-6(2)10(9-5)7(3)8(11)12/h4,7H,1-3H3,(H,11,12)
InChIKey
VLJUREBBXZBMFQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(n1nc(cc1C)C)C
Isomeric Smiles
n1(nc(cc1C)C)C(C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.9886568
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.848657
LogD (pH = 7.4)
-2.4448197
Log P
0.3368735
Molar Refractivity
55.2811
Polarizability
16.740015
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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