Geometry & MOs

Info

ID:	145091
PubChem CID:	53459763
Reduced:	SN2O6H23C26 (1)
Stoich.:	AB2C6D23E26 (1)
Weight, g/mol:	334.215747
ΔH_f, kcal/mol:	-111.81
Dipole, Da:	4.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.866079
Charge, e:	0

Chem-info

IUPAC name:

2-(1H-indol-3-yl)-N-[[3-(4-methylphenyl)pyrazolidin-4-yl]methyl]ethanamine

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1C2C(=C(N=C3N2C(=O)C(=CC4=CC=C(C=C4)C(=O)[O-])S3)C)C(=O)OCC

DOS

IR

Vibrations