Geometry & MOs

Info

ID:	136331
PubChem CID:	52024322
Reduced:	BrClON3H7C11 (1)
Stoich.:	ABCD3E7F11 (1)
Weight, g/mol:	388.08987
ΔH_f, kcal/mol:	19.12
Dipole, Da:	4.03
IP(EA), eV:	-9.4(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3-bromophenyl)-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

C1=CC(=CN=C1)C(=O)NC2=C(N=C(C=C2)Br)Cl

DOS

IR

Vibrations