Geometry & MOs

Info

ID:	226662
PubChem CID:	87550986
Reduced:	ClSN2O4C12H26 (1)
Stoich.:	ABC2D4E12F26 (1)
Weight, g/mol:	597.221733
ΔH_f, kcal/mol:	-184.87
Dipole, Da:	5.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.751347
Charge, e:	0

Chem-info

IUPAC name:

[2-[[3-[(3-chlorophenyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]methyl]benzoyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid

Drug info:

PubChemData

Smile

C/C=C/C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O.Cl

DOS

IR

Vibrations