Geometry & MOs

Info

ID:	36802
PubChem CID:	8012892
Reduced:	ClNSO4H12C18 (1)
Stoich.:	ABCD4E12F18 (1)
Weight, g/mol:	403.100892
ΔH_f, kcal/mol:	-68.99
Dipole, Da:	3.31
IP(EA), eV:	-9.2(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-chloro-5-methylsulfanylbenzoate

Drug info:

PubChemData

Smile

C1OC2=C(O1)C=C(C=C2)C(=O)OCC3=CSC(=N3)C4=CC=CC=C4Cl

DOS

IR

Vibrations