Molecule

ID:79134

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇N₅O₂
Molecular Mass
229.19488
Exact Mass
229.05997449
Charge
0
InChI
InChI=1S/C10H7N5O2/c11-5-7-6-14(13-10(7)12)8-1-3-9(4-2-8)15(16)17/h1-4,6H,(H2,12,13)
InChIKey
XYSYYQMDXMZFDW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cn(nc1N)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
n1c(c(cn1c1ccc(cc1)[N+](=O)[O-])C#N)N
Calculated Properties
JChem
Acid pKa
17.966665
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.6203454
LogD (pH = 7.4)
1.6206721
Log P
1.6206763
Molar Refractivity
62.4799
Polarizability
22.274736
Polar Surface Area
113.45
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