Geometry & MOs

Info

ID:	37122
PubChem CID:	8017121
Reduced:	NO3C19H34 (1)
Stoich.:	AB3C19D34 (1)
Weight, g/mol:	333.096955
ΔH_f, kcal/mol:	-124.33
Dipole, Da:	2.21
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755148
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one

Drug info:

PubChemData

Smile

CC(C)CC[NH2+]C[C@H](COC1=C(C=C(C=C1)OC)C(C)(C)C)O

DOS

IR

Vibrations