Geometry & MOs

Info

ID:	133354
PubChem CID:	51513933
Reduced:	ON3C25H30 (1)
Stoich.:	AB3C25D30 (1)
Weight, g/mol:	429.080356
ΔH_f, kcal/mol:	34.01
Dipole, Da:	7.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.381012
Charge, e:	-1

Chem-info

IUPAC name:

N-[4-methyl-5-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanimidate

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1=CC=CC2=CC=CC=C21)NCC3=CC=CC=C3C[NH+]4CCCC4

DOS

IR

Vibrations