Geometry & MOs

Info

ID:	314027
PubChem CID:	126619755
Reduced:	ClS2O8N9C57H68 (1)
Stoich.:	AB2C8D9E57F68 (1)
Weight, g/mol:	228.136159
ΔH_f, kcal/mol:	-222.24
Dipole, Da:	10.66
IP(EA), eV:	-8.89(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 2-(3-prop-2-ynoxypropoxy)acetate

Drug info:

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NC(C)C4=CC=C(C=C4)OCCCOCCCOCC(=O)N[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)NCC6=CC=C(C=C6)C7=C(N=CS7)C)O)C(C)(C)C)C8=CC=C(C=C8)Cl)C

DOS

IR

Vibrations