Geometry & MOs

Info

ID:	136181
PubChem CID:	51992439
Reduced:	NO2C25H30 (1)
Stoich.:	AB2C25D30 (1)
Weight, g/mol:	458.220557
ΔH_f, kcal/mol:	-6.85
Dipole, Da:	3.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.021960
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylazaniumyl]-3-(1H-indol-3-yl)propanoate

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)C[NH2+]CCC2=CC=CC=C2)OCC3=CC=CC(=C3)C

DOS

IR

Vibrations