Geometry & MOs

Info

ID:	228201
PubChem CID:	87563651
Reduced:	FO4N11C64H82 (1)
Stoich.:	AB4C11D64E82 (1)
Weight, g/mol:	281.080041
ΔH_f, kcal/mol:	-107.3
Dipole, Da:	4.48
IP(EA), eV:	-8.83(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-anilino-4-[(2-oxo-1H-pyridin-3-yl)amino]cyclobut-3-ene-1,2-dione

Drug info:

Smile

CNC(=O)[C@H](CC1=CC2=CC=CC=C2C=C1)N3CC[C@@H](N[C@H](C3=O)CCCN=C(N)N)CNCC4=CC=C(C=C4)F.C1CCC(CC1)(CN2CC[C@H](N[C@H](C2=O)CCCN)CNC(=O)C3=CC4=CC=CC=C4C=C3)C5=CC=CC=C5

DOS

IR

Vibrations