Geometry & MOs

Info

ID:	192196
PubChem CID:	78241430
Reduced:	SO3N5C18H19 (1)
Stoich.:	AB3C5D18E19 (1)
Weight, g/mol:	392.139052
ΔH_f, kcal/mol:	-18.93
Dipole, Da:	6.11
IP(EA), eV:	-9.28(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

propan-2-yl 2-[[3-(2-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate

Drug info:

PubChemData

Smile

C1C2C(C(=O)NN1)N(C(=C2S(=O)(=O)C3=CC=CC=C3)N)CC4=CN=CC=C4

DOS

IR

Vibrations