Geometry & MOs

Info

ID:	405350
PubChem CID:	135073577
Reduced:	SN4O9C30H35 (1)
Stoich.:	AB4C9D30E35 (1)
Weight, g/mol:	246.16198
ΔH_f, kcal/mol:	-273.58
Dipole, Da:	12.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.829449
Charge, e:	0

Chem-info

IUPAC name:

1-(1-ethoxyethoxy)-2-hex-1-ynylbenzene

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)NCCC2=C(N(C3=C2C=C(C=C3)OC)C(=O)OC(C)(C)C)CCC(=O)/C(=C(/C(=O)OC)\O)/[N+]#N

DOS

IR

Vibrations