Geometry & MOs

Info

ID:	187504
PubChem CID:	77581641
Reduced:	ClN3O3C16H18 (1)
Stoich.:	AB3C3D16E18 (1)
Weight, g/mol:	342.149204
ΔH_f, kcal/mol:	-75.61
Dipole, Da:	9.35
IP(EA), eV:	-9.09(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[5-[[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid

Drug info:

PubChemData

Smile

C1CC1C(=O)N2CCC(C2)NC3=C(C=C(C=N3)C=CC(=O)O)Cl

DOS

IR

Vibrations