Geometry & MOs

Info

ID:	424848
PubChem CID:	135124173
Reduced:	FSN4O4C30H33 (1)
Stoich.:	ABC4D4E30F33 (1)
Weight, g/mol:	200.116092
ΔH_f, kcal/mol:	-120.72
Dipole, Da:	8.63
IP(EA), eV:	-9.36(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-ethyl-4-methyl-3-oxo-1,4-diazepane-1-carboxylic acid

Drug info:

PubChemData

Smile

CC[C@H]1CC2=CC=CC=C2S(=O)(=O)N(C1)CC3=C(C=CC(=C3)C(CC(=O)O)C4=C(C5=C(C=C4)N(N=N5)CC)F)C

DOS

IR

Vibrations