Molecule

ID:13188

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₂
Molecular Mass
168.19308
Exact Mass
168.08987763
Charge
0
InChI
InChI=1S/C8H12N2O2/c1-3-4-10-6(2)7(5-9-10)8(11)12/h5H,3-4H2,1-2H3,(H,11,12)
InChIKey
PIOSFPCYOZWBLH-UHFFFAOYSA-N
Canonic Smiles
Cc1c(cnn1CCC)C(=O)O
Isomeric Smiles
c1(cnn(c1C)CCC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2769432
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0974184
LogD (pH = 7.4)
-2.2995837
Log P
1.0075985
Molar Refractivity
56.6399
Polarizability
16.723242
Polar Surface Area
55.12
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation