Molecule

ID:33851

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₂
Molecular Mass
140.13992
Exact Mass
140.05857751
Charge
0
InChI
InChI=1S/C6H8N2O2/c1-5-2-3-8(7-5)4-6(9)10/h2-3H,4H2,1H3,(H,9,10)
InChIKey
JZWDFOAFMVOQKR-UHFFFAOYSA-N
Canonic Smiles
Cc1ccn(n1)CC(=O)O
Isomeric Smiles
n1(nc(cc1)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.818139
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.8612427
LogD (pH = 7.4)
-3.3227184
Log P
-0.37241945
Molar Refractivity
45.6375
Polarizability
13.166423
Polar Surface Area
55.12
Rotatable Bonds
2
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