Geometry & MOs

Info

ID:	159455
PubChem CID:	57280234
Reduced:	S3N4H9C13 (1)
Stoich.:	A3B4C9D13 (1)
Weight, g/mol:	445.165601
ΔH_f, kcal/mol:	126.68
Dipole, Da:	2.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.751429
Charge, e:	0

Chem-info

IUPAC name:

2-[7-chloro-1-(2-methylpropyl)-2-oxo-5-(2-propan-2-yloxyphenyl)-5H-4,1-benzoxazepin-3-yl]acetic acid

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)N=C(S2)S[N+]3(N=C4C=CC=CC4=N3)S

DOS

IR

Vibrations