Molecule

ID:35483

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁N₅
Molecular Mass
247.33934
Exact Mass
247.1796957
Charge
0
InChI
InChI=1S/C13H21N5/c1-5-18-9-12(7-15-18)6-14-8-13-10(2)16-17(4)11(13)3/h7,9,14H,5-6,8H2,1-4H3
InChIKey
KXVTXIIBFYTDMM-UHFFFAOYSA-N
Canonic Smiles
CCn1ncc(c1)CNCc1c(C)nn(c1C)C
Isomeric Smiles
c1(c(n(nc1C)C)C)CNCc1cn(nc1)CC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.7276796
LogD (pH = 7.4)
0.0065239086
Log P
0.79952735
Molar Refractivity
96.2152
Polarizability
27.626696
Polar Surface Area
47.67
Rotatable Bonds
5
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