Molecule

ID:36728

General Information
Structure
Molecular Formula
C₈H₁₂N₂O₂
Molecular Mass
168.19308
Exact Mass
168.08987763
Charge
0
InChI
InChI=1S/C8H12N2O2/c1-6-7(2)10(5-9-6)4-3-8(11)12/h5H,3-4H2,1-2H3,(H,11,12)
InChIKey
IJBWHHZZGKARCI-UHFFFAOYSA-N
Canonic Smiles
Cc1c(C)ncn1CCC(=O)O
Isomeric Smiles
n1(c(c(nc1)C)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.384019
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.1369369
LogD (pH = 7.4)
-1.5939249
Log P
-1.1703082
Molar Refractivity
44.4347
Polarizability
16.750832
Polar Surface Area
55.12
Rotatable Bonds
3
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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