Geometry & MOs

Info

ID:	162569
PubChem CID:	57395097
Reduced:	O3N4C30H37 (1)
Stoich.:	A3B4C30D37 (1)
Weight, g/mol:	347.138225
ΔH_f, kcal/mol:	-7.84
Dipole, Da:	6.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.947895
Charge, e:	0

Chem-info

IUPAC name:

N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

Drug info:

PubChemData

Smile

C[C@](C1=CC=CC=C1)(C(=O)O[C@H]2C[N+]3(CCC2CC3)CC4=NC(=NO4)C5=CC=CC=C5)N6CCCCC6

DOS

IR

Vibrations