Geometry & MOs

Info

ID:	88824
PubChem CID:	49957023
Reduced:	N2O4C27H30 (1)
Stoich.:	A2B4C27D30 (1)
Weight, g/mol:	559.15043
ΔH_f, kcal/mol:	-110.18
Dipole, Da:	2.76
IP(EA), eV:	-8.96(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-hexoxybenzamide

Drug info:

PubChemData

Smile

CCC(C(=O)NC1=CC=CC(=C1)C(=O)NCCCOC)OC2=CC=C(C=C2)C3=CC=CC=C3

DOS

IR

Vibrations