Geometry & MOs

Info

ID:	434517
PubChem CID:	135175120
Reduced:	ClSO5N10C55H61 (1)
Stoich.:	ABC5D10E55F61 (1)
Weight, g/mol:	294.183109
ΔH_f, kcal/mol:	-64.67
Dipole, Da:	7.91
IP(EA), eV:	-8.42(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butanoic acid

Drug info:

Smile

CC1C(SC=N1)C2=CC(=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)C)N4CC5=CC=CC=C5C4=O)O)OCCN6CCN(CC6)CC7=CC=C(C=C7)C8=CC9=C(N8)N=CN=C9NCC1=CC=CC=C1Cl

DOS

IR

Vibrations