Molecule

ID:15537

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₂N₄
Molecular Mass
272.30398
Exact Mass
272.1061964
Charge
0
InChI
InChI=1S/C17H12N4/c1-2-6-16-14(5-1)13(7-9-19-16)15-11-20-21-17(15)12-4-3-8-18-10-12/h1-11H,(H,20,21)
InChIKey
AOCUYJNCUIRZRW-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cn1)c1n[nH]cc1c1ccnc2c1cccc2
Isomeric Smiles
c1(c(n[nH]c1)c1cnccc1)c1c2c(ncc1)cccc2
Calculated Properties
JChem
Acid pKa
14.635282
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.873236
LogD (pH = 7.4)
2.897399
Log P
2.8977132
Molar Refractivity
81.4102
Polarizability
35.002335
Polar Surface Area
54.46
Rotatable Bonds
2
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