Geometry & MOs

Info

ID:	187506
PubChem CID:	77581685
Reduced:	ClN3O3C20H24 (1)
Stoich.:	AB3C3D20E24 (1)
Weight, g/mol:	382.200491
ΔH_f, kcal/mol:	-89.22
Dipole, Da:	3.53
IP(EA), eV:	-8.72(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC(=C(N=C1)NC2CCN(C2)CC3=CC=C(C=C3)OC)Cl

DOS

IR

Vibrations