Geometry & MOs

Info

ID:	67622
PubChem CID:	46506831
Reduced:	Cl2O2N3H17C23 (1)
Stoich.:	A2B2C3D17E23 (1)
Weight, g/mol:	617.247204
ΔH_f, kcal/mol:	-14.44
Dipole, Da:	5.08
IP(EA), eV:	-8.97(-1.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-benzyl-4-[[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)Cl)NC(=O)CN2C3=C(C=C(C=C3)Cl)C(=NC2=O)C4=CC=CC=C4

DOS

IR

Vibrations