Geometry & MOs

Info

ID:

233060

PubChem CID:

87692330

Reduced:

SiTiCl2C16H24 (1)

Stoich.:

ABC2D16E24 (1)

Weight, g/mol:

600.152251

ΔHf, kcal/mol:

61.03

Dipole, Da:

6.43

IP(EA), eV:

 -7.14(-2.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

butanedioic acid;5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;hydrate

Drug info:

PubChemData

Smile

CCC1=C(C=[C-]C1)CC.C[Si](=[Ti+2])C.C1C=CC=[C-]1.[Cl-].[Cl-]

DOS

IR

Vibrations