Geometry & MOs

Info

ID:	160503
PubChem CID:	57309851
Reduced:	BrON3C26H32 (1)
Stoich.:	ABC3D26E32 (1)
Weight, g/mol:	492.193023
ΔH_f, kcal/mol:	17.74
Dipole, Da:	3.36
IP(EA), eV:	-8.91(0.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(5-oxohexyl)amino]-1-phenylbutan-2-yl]carbamic acid

Drug info:

PubChemData

Smile

CCC1=C(C(=C(C(=C1Br)CC)C)C(C2=CNN=C2)N3CC4=CC=CC=C4CC3CO)C

DOS

IR

Vibrations