Molecule

ID:44008

General Information
Structure
Molecular Formula
C₁₀H₇N₃O₃
Molecular Mass
217.18088
Exact Mass
217.0487411
Charge
0
InChI
InChI=1S/C10H7N3O3/c14-9-6(10(15)16)5-12-8(13-9)7-3-1-2-4-11-7/h1-5H,(H,15,16)(H,12,13,14)
InChIKey
XIXAYTYRVOIVMM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc(nc1O)c1ccccn1
Isomeric Smiles
n1c(c(C(=O)O)cnc1c1ncccc1)O
Calculated Properties
JChem
Acid pKa
3.5597243
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.18220262
LogD (pH = 7.4)
-1.2775239
Log P
2.1204357
Molar Refractivity
65.1551
Polarizability
20.920813
Polar Surface Area
96.2
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