Geometry & MOs

Info

ID:	130580
PubChem CID:	51091356
Reduced:	BrOSN3C12H14 (1)
Stoich.:	ABCD3E12F14 (1)
Weight, g/mol:	338.163043
ΔH_f, kcal/mol:	3.11
Dipole, Da:	1.16
IP(EA), eV:	-9.14(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[(5-oxo-7-phenyl-1,4-diazepan-1-yl)methyl]benzoate

Drug info:

PubChemData

Smile

CCN1C=C(C=C1C(=O)NCC2=CSC(=N2)C)Br

DOS

IR

Vibrations