Geometry & MOs

Info

ID:	56499
PubChem CID:	17435981
Reduced:	BrSO2N4H17C19 (1)
Stoich.:	ABC2D4E17F19 (1)
Weight, g/mol:	392.096141
ΔH_f, kcal/mol:	63.0
Dipole, Da:	3.95
IP(EA), eV:	-8.93(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-4,5,6-trimethylpyridine-3-carboxamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(=O)CSC2=NN=C(N2C3CC3)C4=CC=NC=C4)Br

DOS

IR

Vibrations