Geometry & MOs

Info

ID:	183929
PubChem CID:	77090933
Reduced:	ClON4H19C21 (1)
Stoich.:	ABC4D19E21 (1)
Weight, g/mol:	288.158626
ΔH_f, kcal/mol:	56.77
Dipole, Da:	7.6
IP(EA), eV:	-9.39(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol

Drug info:

PubChemData

Smile

CN1C=C(C=C1C(=O)N(CCC2=CC=C(C=C2)Cl)CC3=CC=NC=C3)C#N

DOS

IR

Vibrations