Molecule

ID:30959

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₂
Molecular Mass
168.19308
Exact Mass
168.08987763
Charge
0
InChI
InChI=1S/C8H12N2O2/c1-5-7(4-8(11)12)6(2)10(3)9-5/h4H2,1-3H3,(H,11,12)
InChIKey
CHXWPRZFNRRXAA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(C)nn(c1C)C
Isomeric Smiles
c1(c(n(nc1C)C)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.246612
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.031683
LogD (pH = 7.4)
-2.7171106
Log P
0.014963384
Molar Refractivity
56.0102
Polarizability
16.661749
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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