Geometry & MOs

Info

ID:	177756
PubChem CID:	76225971
Reduced:	NO3C6H9 (1)
Stoich.:	AB3C6D9 (1)
Weight, g/mol:	445.133924
ΔH_f, kcal/mol:	-78.16
Dipole, Da:	4.26
IP(EA), eV:	-10.28(0.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(4-chlorophenyl)ethyl]-2-[(4-oxo-1-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC(=NO)C1(CC1)C(=O)O

DOS

IR

Vibrations