Molecule
ID:120091
General Information
Molecular Formula
C₁₀H₇N₃O₃
Molecular Mass
217.18088
Exact Mass
217.0487411
Charge
0
InChI
InChI=1S/C10H7N3O3/c14-9-7(10(15)16)5-12-8(13-9)6-2-1-3-11-4-6/h1-5H,(H,15,16)(H,12,13,14)
InChIKey
QDGGSJLEYZDGMR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc([nH]c1=O)c1cccnc1
Isomeric Smiles
c1(c(=O)[nH]c(nc1)c1cnccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4897625
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.5192337
LogD (pH = 7.4)
-3.7220566
Log P
-0.7908301
Molar Refractivity
53.9376
Polarizability
20.198864
Polar Surface Area
91.65
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
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
Loading...
Bioactivity
Loading...