Geometry & MOs

Info

ID:	415367
PubChem CID:	135088361
Reduced:	O2N3C17H23 (1)
Stoich.:	A2B3C17D23 (1)
Weight, g/mol:	353.221561
ΔH_f, kcal/mol:	-50.67
Dipole, Da:	4.56
IP(EA), eV:	-9.23(0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,3-dihydro-1H-inden-1-yl-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

CC(CC(=O)N(CCO)CC1=CN=CN1C)C2=CC=CC=C2

DOS

IR

Vibrations