Geometry & MOs

Info

ID:

133359

PubChem CID:

51515287

Reduced:

OSN4C21H23 (1)

Stoich.:

ABC4D21E23 (1)

Weight, g/mol:

301.148693

ΔHf, kcal/mol:

58.71

Dipole, Da:

3.37

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.836053

Charge, e:

 1

Chem-info

IUPAC name:

butyl-[(6R)-5-indol-3-ylidene-6-methyl-1,3,4-thiadiazinan-2-ylidene]azanium

Drug info:

PubChemData

Smile

CC[C@H](C1=CC=C(C=C1)C)NC(=O)CC2=NN=C(N2CC3=CC=CC=C3)[S-]

DOS

IR

Vibrations