Geometry & MOs

Info

ID:	322877
PubChem CID:	126671511
Reduced:	ClS2O7N9C51H56 (1)
Stoich.:	AB2C7D9E51F56 (1)
Weight, g/mol:	289.20755
ΔH_f, kcal/mol:	-163.78
Dipole, Da:	4.14
IP(EA), eV:	-8.99(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[3-(1-ethylsulfanylethylamino)propoxy]-2-methylheptan-3-one

Drug info:

Smile

CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)NC4=CC(=CC=C4)OCCOCC(=O)N[C@H](C(=O)N5CC(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