Geometry & MOs

Info

ID:

230066

PubChem CID:

87570006

Reduced:

OSCl2N7C26H31 (1)

Stoich.:

ABC2D7E26F31 (1)

Weight, g/mol:

759.912364

ΔHf, kcal/mol:

58.0

Dipole, Da:

11.51

IP(EA), eV:

 -9.16(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;6-chloro-3-(dimethoxyphosphorylsulfanylmethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one

Drug info:

PubChemData

Smile

CC1=CC(=NC(=C1C(=O)NCCC(C)N2CCC(CC2)N(CC3=CSC=C3)C(=C(C#N)C#N)NC)Cl)Cl

DOS

IR

Vibrations