Geometry & MOs

Info

ID:	192312
PubChem CID:	78255373
Reduced:	ClOSN5C18H19 (1)
Stoich.:	ABCD5E18F19 (1)
Weight, g/mol:	459.101955
ΔH_f, kcal/mol:	55.75
Dipole, Da:	14.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756772
Charge, e:	0

Chem-info

IUPAC name:

7-chloro-1-(4-propoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

Drug info:

PubChemData

Smile

CC1=NNC2N1C3=C(C4=C(S3)C[NH+](CC4)C)C(=O)N2C5=CC(=CC=C5)Cl

DOS

IR

Vibrations