Geometry & MOs

Info

ID:	54804
PubChem CID:	17389309
Reduced:	SN3O3C27H31 (1)
Stoich.:	AB3C3D27E31 (1)
Weight, g/mol:	482.206171
ΔH_f, kcal/mol:	-70.63
Dipole, Da:	6.13
IP(EA), eV:	-8.57(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoic acid;N-cyclohexylcyclohexanamine

Drug info:

PubChemData

Smile

C1CCN2CCC[C@H]([C@H]2C1)COC(=O)C3=CC=C(C=C3)NC(=S)NC(=O)/C=C/C4=CC=CC=C4

DOS

IR

Vibrations