Geometry & MOs

Info

ID:	169624
PubChem CID:	75127401
Reduced:	FSN4O4C23H33 (1)
Stoich.:	ABC4D4E23F33 (1)
Weight, g/mol:	378.09429
ΔH_f, kcal/mol:	-217.99
Dipole, Da:	7.27
IP(EA), eV:	-9.14(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-bromophenyl)-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-enamide

Drug info:

PubChemData

Smile

CCCCN1C(C(C(=O)NC1=O)N(CCC(C)C)C(=O)CSC2=C(C=C(C=C2)C(=O)C)F)N

DOS

IR

Vibrations