Geometry & MOs

Info

ID:	133823
PubChem CID:	51595665
Reduced:	O2N3C23H30 (1)
Stoich.:	A2B3C23D30 (1)
Weight, g/mol:	379.225977
ΔH_f, kcal/mol:	-12.39
Dipole, Da:	5.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.065942
Charge, e:	0

Chem-info

IUPAC name:

(1S)-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

CCOC1=CC=C(C=C1)[C@H](C)[NH+](C)CC2=C(NC3=C2C=CC=N3)[C@@H]4CCCO4

DOS

IR

Vibrations