Geometry & MOs

Info

ID:	164776
PubChem CID:	74451129
Reduced:	O2F3N3C27H28 (1)
Stoich.:	A2B3C3D27E28 (1)
Weight, g/mol:	438.232757
ΔH_f, kcal/mol:	-168.21
Dipole, Da:	5.74
IP(EA), eV:	-8.51(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide

Drug info:

PubChemData

Smile

COC(=O)C1CC2=C(C3N1C(CC(C3)NCC=C)C4=CC=C(C=C4)C(F)(F)F)NC5=CC=CC=C25

DOS

IR

Vibrations