Geometry & MOs

Info

ID:	178033
PubChem CID:	76266845
Reduced:	F2O3N4C20H21 (1)
Stoich.:	A2B3C4D20E21 (1)
Weight, g/mol:	492.105661
ΔH_f, kcal/mol:	-158.46
Dipole, Da:	2.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.050848
Charge, e:	0

Chem-info

IUPAC name:

N-(4-chlorophenyl)-4-[2-[(5,6-dimethyl-4-oxo-4aH-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]butanamide

Drug info:

PubChemData

Smile

CCN1C(=O)C2C=CC=CC2=[N+](C1=O)CC(=O)NC3=CC(=C(C(=C3)F)N(C)C)F

DOS

IR

Vibrations