Geometry & MOs

Info

ID:	166964
PubChem CID:	74758572
Reduced:	BrClN3O3C18H20 (1)
Stoich.:	ABC3D3E18F20 (1)
Weight, g/mol:	468.243322
ΔH_f, kcal/mol:	-10.39
Dipole, Da:	10.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.770440
Charge, e:	1

Chem-info

IUPAC name:

[2-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium

Drug info:

PubChemData

Smile

CC(C)C(C1=CC=C(C=C1)Cl)[NH2+]CC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])Br

DOS

IR

Vibrations