Geometry & MOs

Info

ID:	40865
PubChem CID:	8144864
Reduced:	S2N4C18H25 (1)
Stoich.:	A2B4C18D25 (1)
Weight, g/mol:	353.158685
ΔH_f, kcal/mol:	68.86
Dipole, Da:	5.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.760214
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C=CCNC1=NN(C(=S)S1)C[NH+]2CCC(CC2)CC3=CC=CC=C3

DOS

IR

Vibrations