Geometry & MOs

Info

ID:	133878
PubChem CID:	51607039
Reduced:	ClS2O3N4H14C17 (1)
Stoich.:	AB2C3D4E14F17 (1)
Weight, g/mol:	466.238019
ΔH_f, kcal/mol:	14.85
Dipole, Da:	2.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.875274
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)N(C)S(=O)(=O)C2=NN=C(S2)N=C(C3=CC=C(C=C3)Cl)[O-]

DOS

IR

Vibrations