Geometry & MOs

Info

ID:

325901

PubChem CID:

126685486

Reduced:

FSN4O4C29H45 (1)

Stoich.:

ABC4D4E29F45 (1)

Weight, g/mol:

595.239532

ΔHf, kcal/mol:

-202.02

Dipole, Da:

6.48

IP(EA), eV:

 -9.37(-0.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-amino-3-(4-chlorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfonylpiperazin-2-yl]ethyl]pyridin-3-yl]-3-(oxan-4-yl)propanamide

Drug info:

PubChemData

Smile

C1CC[C@@H]([C@H](C1)CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)NC(=O)[C@H](C(C4CCOCC4)C5=CC=C(C=C5)F)N

DOS

IR

Vibrations