Geometry & MOs

Info

ID:

325884

PubChem CID:

126685424

Reduced:

NOC16H25 (1)

Stoich.:

ABC16D25 (1)

Weight, g/mol:

674.271388

ΔHf, kcal/mol:

-55.49

Dipole, Da:

1.48

IP(EA), eV:

 -8.22(0.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S)-2-amino-N-[3-fluoro-2-[2-[8-methyl-5-(3-methylsulfinylpropyl)-1,4-diazacyclooct-6-yn-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propanamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)C

DOS

IR

Vibrations