Molecule

ID:80962

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁ClN₆O
Molecular Mass
360.84124
Exact Mass
360.146537
Charge
0
InChI
InChI=1S/C17H20N6O.ClH/c1-3-19-12-9-14(18)23(4-2)17-15(12)16(21-22-17)20-10-11-7-5-6-8-13(11)24;/h5-10H,3-4H2,1-2H3,(H4,18,19,20,21,22,24);1H
InChIKey
UMMVGCJBPQLWHD-UHFFFAOYSA-N
Canonic Smiles
CCNc1cc(N)[n+](c2c1c(/N=C/c1ccccc1O)n[nH]2)CC.[Cl-]
Isomeric Smiles
[n+]1(c(cc(c2c1[nH]nc2/N=C/c1c(cccc1)O)NCC)N)CC.[Cl-]
Calculated Properties
JChem
Acid pKa
8.794769
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-1.974441
LogD (pH = 7.4)
-1.99127
Log P
-1.9742223
Molar Refractivity
100.3582
Polarizability
35.646843
Polar Surface Area
103.2
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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