Geometry & MOs

Info

ID:	65044
PubChem CID:	29204382
Reduced:	SN3O5C23H25 (1)
Stoich.:	AB3C5D23E25 (1)
Weight, g/mol:	449.195071
ΔH_f, kcal/mol:	-144.3
Dipole, Da:	10.33
IP(EA), eV:	-9.07(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

butyl 4-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbonyl]amino]benzoate

Drug info:

PubChemData

Smile

CCCCOC(=O)C1=CC=C(C=C1)NC(=O)[C@@H]2CCCN2C3=NS(=O)(=O)C4=CC=CC=C43

DOS

IR

Vibrations