Geometry & MOs

Info

ID:	136152
PubChem CID:	51987200
Reduced:	NO2C16H22 (1)
Stoich.:	AB2C16D22 (1)
Weight, g/mol:	418.169271
ΔH_f, kcal/mol:	-44.34
Dipole, Da:	7.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.224041
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid

Drug info:

PubChemData

Smile

COC1=C(C2=CC=CC=C2C=C1)C[NH2+]CCCCO

DOS

IR

Vibrations