Geometry & MOs

Info

ID:	135656
PubChem CID:	51911180
Reduced:	ClSO2N5C20H31 (1)
Stoich.:	ABC2D5E20F31 (1)
Weight, g/mol:	430.156243
ΔH_f, kcal/mol:	-24.41
Dipole, Da:	6.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.851818
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate

Drug info:

PubChemData

Smile

CCCCN1C(=NN=C1SCC(=O)NC2=CC(=C(C=C2)OC)Cl)[C@H](CC)[NH+](C)C

DOS

IR

Vibrations