Geometry & MOs

Info

ID:	43425
PubChem CID:	10321273
Reduced:	ClSN2O3C23H25 (1)
Stoich.:	ABC2D3E23F25 (1)
Weight, g/mol:	444.0121
ΔH_f, kcal/mol:	-37.5
Dipole, Da:	6.08
IP(EA), eV:	-7.06(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-(cyanomethyl)-1,3-dioxoisoquinoline-4-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)OC[C@H]2C[C@H]3[C@@H](CC4=C(NC5=CC=CC3=C45)Cl)N(C2)C

DOS

IR

Vibrations