Geometry & MOs

Info

ID:	41619
PubChem CID:	8146596
Reduced:	O2N3C16H24 (1)
Stoich.:	A2B3C16D24 (1)
Weight, g/mol:	402.169191
ΔH_f, kcal/mol:	-52.21
Dipole, Da:	1.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.784986
Charge, e:	0

Chem-info

IUPAC name:

2-(benzotriazol-1-yl)-1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]ethanone

Drug info:

PubChemData

Smile

CCC[C@H]1C(=O)N(C(=O)N1)C[NH+](CC)CC2=CC=CC=C2

DOS

IR

Vibrations