Molecule

ID:69102

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₃
Molecular Mass
154.12344
Exact Mass
154.03784206
Charge
0
InChI
InChI=1S/C6H6N2O3/c1-11-6(10)4-5(9)8-3-2-7-4/h2-3H,1H3,(H,8,9)
InChIKey
YVUBNSIFWJGXBQ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nccnc1O
Isomeric Smiles
c1(c(nccn1)O)C(=O)OC
Calculated Properties
JChem
Acid pKa
10.955482
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.66811895
LogD (pH = 7.4)
0.6680018
Log P
0.66812044
Molar Refractivity
35.6919
Polarizability
13.707098
Polar Surface Area
72.31
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