Geometry & MOs

Info

ID:	161226
PubChem CID:	57391098
Reduced:	O4N7C13H17 (1)
Stoich.:	A4B7C13D17 (1)
Weight, g/mol:	393.01312
ΔH_f, kcal/mol:	-76.3
Dipole, Da:	6.75
IP(EA), eV:	-9.1(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3R,5S)-7-bromo-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-chlorophenyl)methanone

Drug info:

PubChemData

Smile

CC1=NN2C(=N1)C3=C(N=C2N)N(C=N3)[C@H]4[C@]([C@@H]([C@H](O4)CO)O)(C)O

DOS

IR

Vibrations