Geometry & MOs

Info

ID:	44548
PubChem CID:	10503997
Reduced:	O4N6C23H32 (1)
Stoich.:	A4B6C23D32 (1)
Weight, g/mol:	456.241293
ΔH_f, kcal/mol:	-95.97
Dipole, Da:	3.2
IP(EA), eV:	-8.73(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one

Drug info:

PubChemData

Smile

CCCCC#CC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NCC)O)O)NC4CCCC4

DOS

IR

Vibrations