Geometry & MOs

Info

ID:	28040
PubChem CID:	825248
Reduced:	O2N5H13C19 (1)
Stoich.:	A2B5C13D19 (1)
Weight, g/mol:	331.044919
ΔH_f, kcal/mol:	125.52
Dipole, Da:	10.82
IP(EA), eV:	-9.02(-1.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (1S)-8,16-dithia-3,14,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-17-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C2=NC3=CC=CC=C3N2C(=C1)NC4=CC(=CC=C4)[N+](=O)[O-])C#N

DOS

IR

Vibrations