Geometry & MOs

Info

ID:	438511
PubChem CID:	135228253
Reduced:	BrO2N6C19H21 (1)
Stoich.:	AB2C6D19E21 (1)
Weight, g/mol:	282.088353
ΔH_f, kcal/mol:	34.44
Dipole, Da:	3.54
IP(EA), eV:	-7.95(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4Z)-5-amino-4-(1-amino-2-methoxyethylidene)-7-chloro-1H-1,5-benzodiazepin-2-one

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)N(/C(=C(\N)/Br)/CC3=C(N=NN32)C(=O)N4CCCC4)C=C

DOS

IR

Vibrations