Molecule

ID:14952

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃O₂
Molecular Mass
155.15456
Exact Mass
155.06947654
Charge
0
InChI
InChI=1S/C6H9N3O2/c1-5(2-6(10)11)9-4-7-3-8-9/h3-5H,2H2,1H3,(H,10,11)
InChIKey
AUBVNSHIGBWECH-UHFFFAOYSA-N
Canonic Smiles
CC(n1cncn1)CC(=O)O
Isomeric Smiles
n1(C(CC(=O)O)C)cncn1
Calculated Properties
JChem
Acid pKa
3.7198117
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.983452
LogD (pH = 7.4)
-3.471586
Log P
-0.32872245
Molar Refractivity
49.3383
Polarizability
14.244267
Polar Surface Area
68.01
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