Molecule

ID:76628

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅N₇O₃
Molecular Mass
341.3247
Exact Mass
341.12363738
Charge
0
InChI
InChI=1S/C15H15N7O3/c16-13-14(19-25-18-13)22-12(10-4-2-1-3-5-10)11(17-20-22)15(23)21-6-8-24-9-7-21/h1-5H,6-9H2,(H2,16,18)
InChIKey
ORFKNJQZFDDMRX-UHFFFAOYSA-N
Canonic Smiles
O=C(c1nnn(c1c1ccccc1)c1nonc1N)N1CCOCC1
Isomeric Smiles
n1nc(c(n1c1nonc1N)c1ccccc1)C(=O)N1CCOCC1
Calculated Properties
JChem
Acid pKa
12.599408
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
0.65959156
LogD (pH = 7.4)
0.65958905
Log P
0.6595917
Molar Refractivity
91.0627
Polarizability
33.321133
Polar Surface Area
125.19
Rotatable Bonds
3
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