Geometry & MOs

Info

ID:	44685
PubChem CID:	10505351
Reduced:	N4O4H26C29 (1)
Stoich.:	A4B4C26D29 (1)
Weight, g/mol:	494.187543
ΔH_f, kcal/mol:	-51.77
Dipole, Da:	1.47
IP(EA), eV:	-8.86(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-cyano-N-[3-[1-(2-hydroxy-4-oxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-3-yl)propyl]phenyl]benzenesulfonamide

Drug info:

PubChemData

Smile

CC1=C(C(=C(C=C1)N(C)C(=O)CN2C(=O)C3=CC=CC=C3C2=O)C)COC4=CC=CC5=NC=C(N=C54)C

DOS

IR

Vibrations