Geometry & MOs

Info

ID:	219239
PubChem CID:	85096674
Reduced:	SN3O3F6C18H19 (1)
Stoich.:	AB3C3D6E18F19 (1)
Weight, g/mol:	471.219178
ΔH_f, kcal/mol:	-378.38
Dipole, Da:	4.04
IP(EA), eV:	-9.05(-2.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[1-[(1-anilino-4-methyl-1-oxopentan-2-yl)amino]-3-benzylsulfanyl-1-oxopropan-2-yl]amino]propanoic acid

Drug info:

PubChemData

Smile

CC1CN2C3=C(CN1CC=C(C)C)C=C(C=C3N=C2OS(=O)(=O)C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations