Geometry & MOs

Info

ID:	302139
PubChem CID:	124349672
Reduced:	ClSN3O3C20H22 (1)
Stoich.:	ABC3D3E20F22 (1)
Weight, g/mol:	409.236542
ΔH_f, kcal/mol:	-100.4
Dipole, Da:	5.96
IP(EA), eV:	-9.34(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-ethyl-4-[[4-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-2-one

Drug info:

PubChemData

Smile

CC[C@@H](C)C(=O)NC1=NC2=C(S1)C(=O)C[C@H](C2)C(=O)NCC3=CC=C(C=C3)Cl

DOS

IR

Vibrations