Geometry & MOs

Info

ID:	161745
PubChem CID:	57392520
Reduced:	O3N5C27H36 (1)
Stoich.:	A3B5C27D36 (1)
Weight, g/mol:	336.104482
ΔH_f, kcal/mol:	-45.83
Dipole, Da:	6.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756627
Charge, e:	0

Chem-info

IUPAC name:

6-(1H-pyrazol-4-yl)-N-(2-thiophen-2-ylethyl)-1H-indole-3-carboxamide

Drug info:

PubChemData

Smile

C[C@](C1=CC=CC=C1)(C(=O)O[C@H]2C[N+]3(CCC2CC3)CC(=O)NC4=NC=CN=C4)N5CCCCC5

DOS

IR

Vibrations