Geometry & MOs

Info

ID:	65203
PubChem CID:	29204606
Reduced:	N3O3C21H23 (1)
Stoich.:	A3B3C21D23 (1)
Weight, g/mol:	426.109483
ΔH_f, kcal/mol:	-10.65
Dipole, Da:	6.27
IP(EA), eV:	-9.12(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N'-(4-chlorobenzoyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbohydrazide

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)O[C@H](C)C(=O)NC2=NON=C2C3=CC(=C(C=C3)C)C)C

DOS

IR

Vibrations