Molecule

ID:86080

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇N₅
Molecular Mass
197.19608
Exact Mass
197.07014525
Charge
0
InChI
InChI=1S/C10H7N5/c11-5-8-6-14-10(15-9(8)12)7-1-3-13-4-2-7/h1-4,6H,(H2,12,14,15)
InChIKey
DHNOAUDHLPLXQG-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnc(nc1N)c1ccncc1
Isomeric Smiles
n1c(c(cnc1c1ccncc1)C#N)N
Calculated Properties
JChem
Acid pKa
18.331871
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.86120325
LogD (pH = 7.4)
0.86354065
Log P
0.8635705
Molar Refractivity
66.712
Polarizability
20.88844
Polar Surface Area
88.48
Rotatable Bonds
1
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