Geometry & MOs

Info

ID:	32654
PubChem CID:	7847039
Reduced:	ClSN2O3H19C20 (1)
Stoich.:	ABC2D3E19F20 (1)
Weight, g/mol:	424.182064
ΔH_f, kcal/mol:	-82.95
Dipole, Da:	3.22
IP(EA), eV:	-9.3(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

Drug info:

PubChemData

Smile

C[C@H](C1=CC=C(C=C1)Cl)NC(=O)COC(=O)CCC2=NC3=CC=CC=C3S2

DOS

IR

Vibrations