Geometry & MOs

Info

ID:	26422
PubChem CID:	647319
Reduced:	O2S2N5C20H25 (1)
Stoich.:	A2B2C5D20E25 (1)
Weight, g/mol:	444.16314
ΔH_f, kcal/mol:	-2.93
Dipole, Da:	7.11
IP(EA), eV:	-8.71(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)CCCC2=NN=C(N2C)SCC(=O)NC3=NC(=CS3)C)OC

DOS

IR

Vibrations