Geometry & MOs

Info

ID:	133072
PubChem CID:	51473280
Reduced:	ClSN2O3C17H22 (1)
Stoich.:	ABC2D3E17F22 (1)
Weight, g/mol:	416.11207
ΔH_f, kcal/mol:	-56.28
Dipole, Da:	5.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.913240
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate

Drug info:

PubChemData

Smile

C[NH+](C)[C@@H](CNS(=O)(=O)C1=CC=CC=C1Cl)C2=CC(=CC=C2)OC

DOS

IR

Vibrations