Geometry & MOs

Info

ID:	440787
PubChem CID:	135231460
Reduced:	N3O3C16H17 (1)
Stoich.:	A3B3C16D17 (1)
Weight, g/mol:	417.89262
ΔH_f, kcal/mol:	-54.35
Dipole, Da:	7.53
IP(EA), eV:	-9.23(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(bromomethyl)-9-iodo-4,6-dihydrotriazolo[1,5-a][1,5]benzodiazepin-5-one

Drug info:

PubChemData

Smile

CCOC(=O)C1=C2CN=C(C3=C(N2C=N1)C=CC(=C3)OC)C

DOS

IR

Vibrations