Geometry & MOs

Info

ID:	161304
PubChem CID:	57391300
Reduced:	ClO3N4H13C16 (1)
Stoich.:	AB3C4D13E16 (1)
Weight, g/mol:	524.201275
ΔH_f, kcal/mol:	-16.26
Dipole, Da:	2.15
IP(EA), eV:	-9.39(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(5-chloropyridin-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[(4-methoxyphenyl)methylamino]-2-thiophen-3-ylcyclohexyl]methanone

Drug info:

PubChemData

Smile

COC1=CN=C(C=C1Cl)C2=C(N=CO2)C(=O)NCC3=CC=NC=C3

DOS

IR

Vibrations