Geometry & MOs

Info

ID:

325895

PubChem CID:

126685470

Reduced:

ClFS2N4O5C30H42 (1)

Stoich.:

ABC2D4E5F30G42 (1)

Weight, g/mol:

648.200704

ΔHf, kcal/mol:

-252.97

Dipole, Da:

4.49

IP(EA), eV:

 -8.91(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-amino-3-(4-chlorophenyl)-3-(1,1-dioxothian-4-yl)-N-[3-fluoro-2-[2-[(9S)-2-oxo-2lambda4-thia-1,7-diazabicyclo[4.3.3]dodec-11-yn-9-yl]ethyl]phenyl]propanamide

Drug info:

PubChemData

Smile

CS(=O)(=O)CCCC1CN[C@H](CN1)CCC2=C(C=CC=C2F)NC(=O)[C@H]([C@H](C3CCS(=O)(=O)CC3)C4=CC=C(C=C4)Cl)N

DOS

IR

Vibrations