Geometry & MOs

Info

ID:	123339
PubChem CID:	50843277
Reduced:	FSO3N4H25C26 (1)
Stoich.:	ABC3D4E25F26 (1)
Weight, g/mol:	472.126835
ΔH_f, kcal/mol:	-82.69
Dipole, Da:	2.83
IP(EA), eV:	-8.76(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3,5-difluorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)NC(=O)C2CCN(CC2)C3=NC4=C(C(=O)N3C5=CC(=CC=C5)OC)SC=C4)F

DOS

IR

Vibrations