Geometry & MOs

Info

ID:	425827
PubChem CID:	135128195
Reduced:	S2O3N7C24H31 (1)
Stoich.:	A2B3C7D24E31 (1)
Weight, g/mol:	328.167459
ΔH_f, kcal/mol:	-70.61
Dipole, Da:	6.66
IP(EA), eV:	-8.63(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl] 3,5-diethynylbenzoate

Drug info:

PubChemData

Smile

CC(=O)N1CCC(CC1)NC(=O)C2=NSC(=C2)NC3=NC4=C(C(=N3)NC5CCC(CC5)(C)O)SC=C4

DOS

IR

Vibrations