Geometry & MOs

Info

ID:	418541
PubChem CID:	135105641
Reduced:	O3N5C19H29 (1)
Stoich.:	A3B5C19D29 (1)
Weight, g/mol:	351.20591
ΔH_f, kcal/mol:	-99.17
Dipole, Da:	7.29
IP(EA), eV:	-9.98(-0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-indol-1-yl-1-[4-[(2-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone

Drug info:

PubChemData

Smile

CO[C@@H]1C[C@@H](CC[C@@H]1O)C(=O)NC23CC4CC(C2)CC(C4)(C3)N5N=CN=N5

DOS

IR

Vibrations