Geometry & MOs

Info

ID:	314057
PubChem CID:	126620167
Reduced:	ClS2O5N11C55H72 (1)
Stoich.:	AB2C5D11E55F72 (1)
Weight, g/mol:	189.136493
ΔH_f, kcal/mol:	-111.74
Dipole, Da:	12.45
IP(EA), eV:	-8.63(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[3-(methylamino)propoxy]ethoxy]propan-2-one

Drug info:

Smile

C/C=C(\C=C/C(=C)C1=N[C@H](C2=NN=C(N2C3=C1C(=C(S3)C)C)C)CC(=O)N4CCC(CC4)N5CCN([C@@H](C5)C)CC(=O)N[C@H](C(=O)N6C[C@@H](C[C@H]6C(=O)N[C@@H](C)C7=CC=C(C=C7)C8=C(N=CS8)C)O)C(C)(C)C)/Cl

DOS

IR

Vibrations