Molecule

ID:24858

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₂
Molecular Mass
168.19308
Exact Mass
168.08987763
Charge
0
InChI
InChI=1S/C8H12N2O2/c1-6(5-8(11)12)10-4-3-9-7(10)2/h3-4,6H,5H2,1-2H3,(H,11,12)
InChIKey
DUZTXWPXVXFETG-UHFFFAOYSA-N
Canonic Smiles
CC(n1ccnc1C)CC(=O)O
Isomeric Smiles
n1(c(ncc1)C)C(CC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.326171
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.95045805
LogD (pH = 7.4)
-1.2975255
Log P
-0.9757193
Molar Refractivity
43.553
Polarizability
16.823677
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