Molecule

ID:6149

General Information
Structure
Molecular Formula
C₂₁H₁₉N₅
Molecular Mass
341.40906
Exact Mass
341.16404563
Charge
0
InChI
InChI=1S/C21H19N5/c1-2-6-17(7-3-1)19-11-20(23-13-15-5-4-10-22-12-15)26-21(25-19)18(14-24-26)16-8-9-16/h1-7,10-12,14,16,23H,8-9,13H2
InChIKey
CCDIUVLNHCGSMH-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)c1cc(NCc2cccnc2)n2c(n1)c(cn2)C1CC1
Isomeric Smiles
c1(c2n(nc1)c(cc(n2)c1ccccc1)NCc1cnccc1)C1CC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.4583812
LogD (pH = 7.4)
3.5351205
Log P
3.5362015
Molar Refractivity
112.8292
Polarizability
39.760326
Polar Surface Area
55.11
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.99
LOG S
-4.63
Solubility (Water)
7.94e-03 g/l
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
References
Bioactivity
Navigation