Geometry & MOs

Info

ID:	61733
PubChem CID:	26712237
Reduced:	SN4O4H22C27 (1)
Stoich.:	AB4C4D22E27 (1)
Weight, g/mol:	413.231456
ΔH_f, kcal/mol:	-42.17
Dipole, Da:	7.73
IP(EA), eV:	-8.48(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1-adamantylcarbamoylamino)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide

Drug info:

PubChemData

Smile

C1COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)N4CC(=O)C(=C4N)C5=NC6=CC=CC=C6S5)OC1

DOS

IR

Vibrations