Geometry & MOs

Info

ID:	162744
PubChem CID:	57564787
Reduced:	ClO2H21C40 (1)
Stoich.:	AB2C21D40 (1)
Weight, g/mol:	428.140593
ΔH_f, kcal/mol:	95.52
Dipole, Da:	1.95
IP(EA), eV:	-7.62(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methylsulfonyl]benzoic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC3=C(C4=CC=CC=C42)OC5=CC=CC6=C7C8=C(C9=CC=CC=C9C(=C8)Cl)OC1=CC=CC(=C17)C3=C65

DOS

IR

Vibrations