Geometry & MOs

Info

ID:	236527
PubChem CID:	92713798
Reduced:	BrFON3H15C20 (1)
Stoich.:	ABCD3E15F20 (1)
Weight, g/mol:	391.13322
ΔH_f, kcal/mol:	8.58
Dipole, Da:	4.18
IP(EA), eV:	-8.8(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[(7R)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate

Drug info:

PubChemData

Smile

C1=CC2=C([C@@H](N(C2=O)CC3=CC=C(C=C3)F)NC4=CC=C(C=C4)Br)N=C1

DOS

IR

Vibrations