Geometry & MOs

Info

ID:	43716
PubChem CID:	10321691
Reduced:	NS2O3C25H27 (1)
Stoich.:	AB2C3D25E27 (1)
Weight, g/mol:	453.278013
ΔH_f, kcal/mol:	-87.21
Dipole, Da:	7.71
IP(EA), eV:	-8.99(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-[2-[(dimethylamino)methyl]phenyl]-3-[3-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CSC[C@H](C(=O)O)NC(=O)[C@H](CC2=CC=CC3=CC=CC=C32)CS

DOS

IR

Vibrations