Geometry & MOs

Info

ID:	61174
PubChem CID:	26706622
Reduced:	FO3N4C23H23 (1)
Stoich.:	AB3C4D23E23 (1)
Weight, g/mol:	441.172228
ΔH_f, kcal/mol:	-92.36
Dipole, Da:	8.33
IP(EA), eV:	-8.85(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-N-prop-2-enylbenzamide

Drug info:

PubChemData

Smile

CC[C@@H](C)NC(=O)C1=CC=CC=C1NC(=O)C2=NN(C(=CC2=O)C)C3=CC=CC=C3F

DOS

IR

Vibrations