Molecule

ID:113398

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₂
Molecular Mass
168.19308
Exact Mass
168.08987763
Charge
0
InChI
InChI=1S/C8H12N2O2/c1-5(2)3-6-4-7(8(11)12)10-9-6/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12)
InChIKey
OCAWPZXEVMMJMI-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1cc([nH]n1)C(=O)O)C
Isomeric Smiles
c1([nH]nc(c1)CC(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5207024
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.57937133
LogD (pH = 7.4)
-1.9586341
Log P
1.2661645
Molar Refractivity
45.2471
Polarizability
16.8
Polar Surface Area
65.98
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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