Geometry & MOs

Info

ID:	133934
PubChem CID:	51616357
Reduced:	ClFNO2H10C13 (1)
Stoich.:	ABCD2E10F13 (1)
Weight, g/mol:	445.227337
ΔH_f, kcal/mol:	-84.7
Dipole, Da:	2.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.096775
Charge, e:	1

Chem-info

IUPAC name:

2-[[2-[(3-cyclohexyl-4,5-dimethyl-1H-imidazol-3-ium-2-yl)sulfanyl]acetyl]amino]-N-(2-methoxy-5-methylphenyl)acetamide

Drug info:

PubChemData

Smile

C1C=C[C@@H]2[C@@H]1[C@@H](NC3=C2C=C(C=C3F)Cl)C(=O)[O-]

DOS

IR

Vibrations