Geometry & MOs

Info

ID:	230426
PubChem CID:	87570872
Reduced:	NCl2O5C11H13 (1)
Stoich.:	AB2C5D11E13 (1)
Weight, g/mol:	389.06009
ΔH_f, kcal/mol:	-161.51
Dipole, Da:	3.18
IP(EA), eV:	-9.36(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2R)-2-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)N(Cl)Cl)O[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O

DOS

IR

Vibrations