Molecule

ID:58085

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₇O
Molecular Mass
257.25134
Exact Mass
257.10250801
Charge
0
InChI
InChI=1S/C11H11N7O/c12-17-14-5-11(19)16-10-3-1-9(2-4-10)6-18-8-13-7-15-18/h1-4,7-8H,5-6H2,(H,16,19)
InChIKey
IJTCIBMHJLVDBT-UHFFFAOYSA-N
Canonic Smiles
[N-]=[N+]=NCC(=O)Nc1ccc(cc1)Cn1cncn1
Isomeric Smiles
[N+](=[N-])=NCC(=O)Nc1ccc(Cn2ncnc2)cc1
Calculated Properties
JChem
Acid pKa
4.652533
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.5814733
LogD (pH = 7.4)
0.5660485
Log P
0.6798661
Molar Refractivity
81.6058
Polarizability
24.818613
Polar Surface Area
89.24
Rotatable Bonds
5
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