Geometry & MOs

Info

ID:	40858
PubChem CID:	8144856
Reduced:	SN4C23H29 (1)
Stoich.:	AB4C23D29 (1)
Weight, g/mol:	353.158685
ΔH_f, kcal/mol:	94.64
Dipole, Da:	4.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.801467
Charge, e:	0

Chem-info

IUPAC name:

4-(propanoylamino)-N-[(Z)-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexylidene]amino]benzamide

Drug info:

PubChemData

Smile

CN1C(=NN(C1=S)C[NH+]2CCC(CC2)CC3=CC=CC=C3)CC4=CC=CC=C4

DOS

IR

Vibrations