Geometry & MOs

Info

ID:	39343
PubChem CID:	8140381
Reduced:	ClON4C20H22 (1)
Stoich.:	ABC4D20E22 (1)
Weight, g/mol:	414.154804
ΔH_f, kcal/mol:	63.45
Dipole, Da:	5.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.007202
Charge, e:	0

Chem-info

IUPAC name:

N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

Drug info:

PubChemData

Smile

C[NH+](C)CC1=CC=CC=C1CNC(=O)/C=C/C2=C(N=C3N2C=CC=C3)Cl

DOS

IR

Vibrations