Geometry & MOs

Info

ID:	295081
PubChem CID:	117515897
Reduced:	BrNO3C15H20 (1)
Stoich.:	ABC3D15E20 (1)
Weight, g/mol:	342.082741
ΔH_f, kcal/mol:	-104.24
Dipole, Da:	4.81
IP(EA), eV:	-8.86(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]pyrazole-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1(COC2=C(C=C(C(=C2)C3CNCCO3)Br)OC1)C

DOS

IR

Vibrations