Molecule

ID:116555

General Information
Structure
Molecular Formula
C₁₃H₁₈N₆
Molecular Mass
258.32222
Exact Mass
258.15929461
Charge
0
InChI
InChI=1S/C13H18N6/c1-11-2-4-12(5-3-11)19-13(15-16-17-19)10-18-8-6-14-7-9-18/h2-5,14H,6-10H2,1H3
InChIKey
BEHPXVDGHIHLDP-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)n1nnnc1CN1CCNCC1
Isomeric Smiles
c1(n(nnn1)c1ccc(cc1)C)CN1CCNCC1
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.1133876
LogD (pH = 7.4)
-0.8008612
Log P
1.0027264
Molar Refractivity
76.6592
Polarizability
28.951118
Polar Surface Area
58.87
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