Geometry & MOs

Info

ID:	236104
PubChem CID:	92711548
Reduced:	ClOSN2C25H25 (1)
Stoich.:	ABCD2E25F25 (1)
Weight, g/mol:	446.166414
ΔH_f, kcal/mol:	-4.38
Dipole, Da:	3.46
IP(EA), eV:	-8.65(-0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)N2CCC3=C([C@H]2C4=CC=CC=C4)SC5=C3CCCC5)Cl

DOS

IR

Vibrations