Molecule

ID:24802

General Information
Structure
Molecular Formula
C₇H₇N₅
Molecular Mass
161.16398
Exact Mass
161.07014525
Charge
0
InChI
InChI=1S/C7H7N5/c8-6-4-2-1-3-5(6)7-9-11-12-10-7/h1-4H,8H2,(H,9,10,11,12)
InChIKey
GUCGQKSPWMDAEX-UHFFFAOYSA-N
Canonic Smiles
Nc1ccccc1c1nnn[nH]1
Isomeric Smiles
c1(nnn[nH]1)c1c(N)cccc1
Calculated Properties
JChem
Acid pKa
4.250169
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.69356185
LogD (pH = 7.4)
-1.1748312
Log P
0.21848276
Molar Refractivity
58.1206
Polarizability
16.804272
Polar Surface Area
80.48
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