Geometry & MOs

Info

ID:	151388
PubChem CID:	53801179
Reduced:	ClSN2O2H9C12 (1)
Stoich.:	ABC2D2E9F12 (1)
Weight, g/mol:	278.116761
ΔH_f, kcal/mol:	-29.71
Dipole, Da:	9.07
IP(EA), eV:	-9.32(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-oxa-2,3,4-triazacyclononadeca-3,8,10,12,14,16,18-heptaen-6-yne-9-carbonitrile

Drug info:

PubChemData

Smile

C1CSC2=NC(=O)C(=C(N21)O)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations