Geometry & MOs

Info

ID:	132995
PubChem CID:	51459511
Reduced:	NSO5C24H27 (1)
Stoich.:	ABC5D24E27 (1)
Weight, g/mol:	471.146407
ΔH_f, kcal/mol:	-173.49
Dipole, Da:	7.7
IP(EA), eV:	-9.42(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aR,8aR)-N'-[4-(azepan-1-ylsulfonyl)benzoyl]-4-oxo-4a,8a-dihydrochromene-2-carbohydrazide

Drug info:

PubChemData

Smile

C[C@H](C(=O)C1=CC2=C(CCC2)C=C1)OC(=O)C3CCN(CC3)S(=O)(=O)C4=CC=CC=C4

DOS

IR

Vibrations