Molecule

ID:4951

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₉N₅O₃
Molecular Mass
365.38586
Exact Mass
365.14878949
Charge
0
InChI
InChI=1S/C19H19N5O3/c1-25-5-6-27-17-9-15-13(7-16(17)26-2)12-8-18(24-4-3-21-11-24)23-19(20)14(12)10-22-15/h3-4,7-11H,5-6H2,1-2H3,(H2,20,23)
InChIKey
QSSGYSRUMIOURP-UHFFFAOYSA-N
Canonic Smiles
COCCOc1cc2ncc3c(c2cc1OC)cc(nc3N)n1cncc1
Isomeric Smiles
COCCOc1c(cc2c(c1)ncc1c2cc(nc1N)n1ccnc1)OC
Calculated Properties
JChem
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-0.37860608
LogD (pH = 7.4)
0.8965053
Log P
0.9844
Molar Refractivity
111.5183
Polarizability
40.512127
Polar Surface Area
97.31
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.14
LOG S
-3.81
Solubility (Water)
5.62e-02 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