Molecule

ID:124995

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇N₃O₃
Molecular Mass
229.19158
Exact Mass
229.0487411
Charge
0
InChI
InChI=1S/C11H7N3O3/c15-10-7-4-12-8-5(9(7)13-14-10)2-1-3-6(8)11(16)17/h1-4H,(H,16,17)(H2,13,14,15)
InChIKey
SUNOUPFLOIMJFS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc2c1ncc1c2[nH][nH]c1=O
Isomeric Smiles
c12c([nH][nH]c1=O)c1c(c(C(=O)O)ccc1)nc2
Calculated Properties
JChem
Acid pKa
3.209846
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.101639
LogD (pH = 7.4)
-2.0634313
Log P
1.0635597
Molar Refractivity
59.9365
Polarizability
22.541748
Polar Surface Area
91.32
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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