Geometry & MOs

Info

ID:	435951
PubChem CID:	135192953
Reduced:	ClFOSN3C19H19 (1)
Stoich.:	ABCDE3F19G19 (1)
Weight, g/mol:	556.01744
ΔH_f, kcal/mol:	-1.68
Dipole, Da:	2.1
IP(EA), eV:	-8.46(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(1,3-benzodioxol-5-yl)-3-[(3R)-3-(2-chloro-4-fluorophenyl)-3-iodopyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazole

Drug info:

PubChemData

Smile

COC1=NC=C(C=C1)N=C(N2C[C@H]3C[C@]3(C2)C4=C(C=C(C=C4)F)Cl)SC

DOS

IR

Vibrations