Geometry & MOs

Info

ID:	172465
PubChem CID:	75512818
Reduced:	BrClON3H9C10 (1)
Stoich.:	ABCD3E9F10 (1)
Weight, g/mol:	309.18009
ΔH_f, kcal/mol:	42.97
Dipole, Da:	3.62
IP(EA), eV:	-8.93(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]-1,4-diazepan-1-yl]acetate

Drug info:

PubChemData

Smile

CC1=NOC(=N1)CNC2=CC(=C(C=C2)Cl)Br

DOS

IR

Vibrations