Geometry & MOs

Info

ID:	88812
PubChem CID:	49956991
Reduced:	FN2O3H23C28 (1)
Stoich.:	AB2C3D23E28 (1)
Weight, g/mol:	531.11913
ΔH_f, kcal/mol:	-76.84
Dipole, Da:	4.41
IP(EA), eV:	-9.01(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC=CC(=C1)C(=O)NC2=CC=C(C=C2)F)OC3=CC=C(C=C3)C4=CC=CC=C4

DOS

IR

Vibrations