Geometry & MOs

Info

ID:	61734
PubChem CID:	26712248
Reduced:	N3O4C23H31 (1)
Stoich.:	A3B4C23D31 (1)
Weight, g/mol:	407.16452
ΔH_f, kcal/mol:	-175.4
Dipole, Da:	5.58
IP(EA), eV:	-8.43(0.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide

Drug info:

PubChemData

Smile

C1COC2=C(C=C(C=C2)NC(=O)CCNC(=O)NC34CC5CC(C3)CC(C5)C4)OC1

DOS

IR

Vibrations