Geometry & MOs

Info

ID:	43222
PubChem CID:	10319837
Reduced:	NO2C27H47 (1)
Stoich.:	AB2C27D47 (1)
Weight, g/mol:	418.200491
ΔH_f, kcal/mol:	-166.3
Dipole, Da:	4.32
IP(EA), eV:	-8.92(2.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone

Drug info:

PubChemData

Smile

CC([C@H]1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CC[C@@H](C4)O)C)C)[C@@H](C5CCCCN5)O

DOS

IR

Vibrations