Molecule

ID:11477

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₃
Molecular Mass
223.27312
Exact Mass
223.11094743
Charge
0
InChI
InChI=1S/C14H13N3/c1-9-3-2-4-12-13(9)17-14(16-12)10-5-7-11(15)8-6-10/h2-8H,15H2,1H3,(H,16,17)
InChIKey
UUWFEGGBFPDNEU-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)c1nc2c([nH]1)cccc2C
Isomeric Smiles
n1c([nH]c2c1c(ccc2)C)c1ccc(N)cc1
Calculated Properties
JChem
Acid pKa
12.125506
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.6346304
LogD (pH = 7.4)
2.962315
Log P
2.9687698
Molar Refractivity
79.8117
Polarizability
27.921288
Polar Surface Area
54.7
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