Molecule

ID:15637

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇N₃
Molecular Mass
251.32628
Exact Mass
251.14224756
Charge
0
InChI
InChI=1S/C16H17N3/c1-19-15(9-14-6-2-3-7-16(14)19)12-18-11-13-5-4-8-17-10-13/h2-10,18H,11-12H2,1H3
InChIKey
XSHUPXCAYYEEAJ-UHFFFAOYSA-N
Canonic Smiles
Cn1c(CNCc2cccnc2)cc2c1cccc2
Isomeric Smiles
c1ccc2c(c1)n(c(c2)CNCc1cccnc1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.40559378
LogD (pH = 7.4)
1.3089228
Log P
2.2808344
Molar Refractivity
77.6224
Polarizability
31.295994
Polar Surface Area
29.85
Rotatable Bonds
4
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