Molecule

ID:33289

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅ClN₈
Molecular Mass
330.7755
Exact Mass
330.1108202
Charge
0
InChI
InChI=1S/C14H15ClN8/c1-8-7-9(2)23(22-8)14-19-12(18-13(20-14)21-16)17-11-5-3-10(15)4-6-11/h3-7H,16H2,1-2H3,(H2,17,18,19,20,21)
InChIKey
MJTQMQOHTBNKLN-UHFFFAOYSA-N
Canonic Smiles
NNc1nc(Nc2ccc(cc2)Cl)nc(n1)n1nc(cc1C)C
Isomeric Smiles
c1(n2nc(cc2C)C)nc(nc(n1)NN)Nc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
12.539943
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
2.3123462
LogD (pH = 7.4)
3.5914369
Log P
3.7444532
Molar Refractivity
93.4602
Polarizability
32.789192
Polar Surface Area
106.57
Rotatable Bonds
4
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