Geometry & MOs

Info

ID:	133862
PubChem CID:	51602964
Reduced:	N3O4C23H28 (1)
Stoich.:	A3B4C23D28 (1)
Weight, g/mol:	349.071899
ΔH_f, kcal/mol:	-95.64
Dipole, Da:	5.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756990
Charge, e:	-1

Chem-info

IUPAC name:

(5S)-2-carbamimidoylimino-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-5H-1,3-thiazol-4-olate

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1)N2C(=O)C[C@@H](C2=O)[NH+]3CCN(CC3)CC4=CC=CC=C4)OC

DOS

IR

Vibrations