Molecule
ID:114180
General Information
Molecular Formula
C₁₀H₇N₃O₃
Molecular Mass
217.18088
Exact Mass
217.0487411
Charge
0
InChI
InChI=1S/C10H7N3O3/c14-10-5-4-9(11-12-10)7-2-1-3-8(6-7)13(15)16/h1-6H,(H,12,14)
InChIKey
AFTJTAIZFQQYIN-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(nn1)c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c2nnc(cc2)O)ccc1)[O-]
Calculated Properties
JChem
Acid pKa
8.415424
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.0392148
LogD (pH = 7.4)
2.0003057
Log P
2.0397556
Molar Refractivity
58.1477
Polarizability
21.972595
Polar Surface Area
91.83
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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...