Geometry & MOs

Info

ID:	11433
PubChem CID:	115457
Reduced:	ClSN4O4C27H29 (1)
Stoich.:	ABC4D4E27F29 (1)
Weight, g/mol:	540.159804
ΔH_f, kcal/mol:	-73.1
Dipole, Da:	3.42
IP(EA), eV:	-8.9(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

but-2-enedioic acid;2-[4-[2-[(4-chlorophenyl)-phenylmethyl]sulfanylethyl]piperazin-1-yl]pyrimidine

Drug info:

PubChemData

Smile

C1CN(CCN1CCSC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)C4=NC=CC=N4.C(=CC(=O)O)C(=O)O

DOS

IR

Vibrations