Geometry & MOs

Info

ID:	134586
PubChem CID:	51717866
Reduced:	FN3O6C25H25 (1)
Stoich.:	AB3C6D25E25 (1)
Weight, g/mol:	483.180564
ΔH_f, kcal/mol:	-200.79
Dipole, Da:	9.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.108509
Charge, e:	0

Chem-info

IUPAC name:

3-[3-[(R)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-carboxymethyl]-6-fluoroindol-1-yl]propanoic acid

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1[C@H](C2=CN(C3=C2C=CC(=C3)F)CCC(=O)[O-])C(=O)[O-])CC4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations