Molecule

ID:30463

General Information
Structure
Molecular Formula
C₁₀H₁₂N₄
Molecular Mass
188.22908
Exact Mass
188.1061964
Charge
0
InChI
InChI=1S/C10H12N4/c11-10-12-9(13-14-10)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,11,12,13,14)
InChIKey
VGNXNFZVKIYJKE-UHFFFAOYSA-N
Canonic Smiles
Nc1n[nH]c(n1)CCc1ccccc1
Isomeric Smiles
n1c(n[nH]c1CCc1ccccc1)N
Calculated Properties
JChem
Acid pKa
13.271009
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.229468
LogD (pH = 7.4)
2.2821589
Log P
2.283031
Molar Refractivity
57.0405
Polarizability
20.50599
Polar Surface Area
67.59
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