Geometry & MOs

Info

ID:	135801
PubChem CID:	51938308
Reduced:	NO2C13H21 (1)
Stoich.:	AB2C13D21 (1)
Weight, g/mol:	402.10552
ΔH_f, kcal/mol:	-99.46
Dipole, Da:	2.95
IP(EA), eV:	-9.33(0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H](CC1=CC=CO1)NC(=O)CC(C)(C)C

DOS

IR

Vibrations