Geometry & MOs

Info

ID:	242842
PubChem CID:	99213343
Reduced:	SO3N4C25H28 (1)
Stoich.:	AB3C4D25E28 (1)
Weight, g/mol:	397.168936
ΔH_f, kcal/mol:	-43.82
Dipole, Da:	2.44
IP(EA), eV:	-9.04(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[(E)-3-[[4-(3-fluorophenyl)oxan-4-yl]methylamino]-3-oxoprop-1-enyl]benzoate

Drug info:

PubChemData

Smile

C1CN(CCN1CC2=CSC=N2)C(=O)[C@H](CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4

DOS

IR

Vibrations