Geometry & MOs

Info

ID:	232977
PubChem CID:	87577854
Reduced:	B2O5C15H23 (1)
Stoich.:	A2B5C15D23 (1)
Weight, g/mol:	504.107911
ΔH_f, kcal/mol:	-204.3
Dipole, Da:	4.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.035040
Charge, e:	0

Chem-info

IUPAC name:

ethyl-[[5-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridin-2-yl]carbamothioyl]carbamic acid

Drug info:

PubChemData

Smile

[B].B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)OC)OCOC

DOS

IR

Vibrations