Geometry & MOs

Info

ID:	133821
PubChem CID:	51594900
Reduced:	SO2N6C17H29 (1)
Stoich.:	AB2C6D17E29 (1)
Weight, g/mol:	379.225977
ΔH_f, kcal/mol:	-4.55
Dipole, Da:	6.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.839194
Charge, e:	0

Chem-info

IUPAC name:

(1R)-1-(4-ethoxyphenyl)-N-methyl-N-[[2-[(2S)-oxolan-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]ethanamine

Drug info:

PubChemData

Smile

CCN1C=C(C=N1)C[NH+]2CCN(CC2)S(=O)(=O)C3=CN(N=C3C)C(C)C

DOS

IR

Vibrations