Geometry & MOs

Info

ID:

445411

PubChem CID:

135266923

Reduced:

ClSN5H12C13 (1)

Stoich.:

ABC5D12E13 (1)

Weight, g/mol:

804.196486

ΔHf, kcal/mol:

75.27

Dipole, Da:

3.08

IP(EA), eV:

 -8.19(-1.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methanesulfonamido)-1,2-benzoxazol-7-yl]pyridin-2-yl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide

Drug info:

PubChemData

Smile

C1=CC(=C(C(=C1)Cl)CSC2=CC(=NC(=C2N)N)N)C#N

DOS

IR

Vibrations