Geometry & MOs

Info

ID:

321037

PubChem CID:

126664499

Reduced:

SCl2F2N5O5C30H33 (1)

Stoich.:

AB2C2D5E5F30G33 (1)

Weight, g/mol:

622.275583

ΔHf, kcal/mol:

-226.74

Dipole, Da:

4.12

IP(EA), eV:

 -8.34(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dihydroxy-2lambda4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-(2,2-dimethyloxan-4-yl)propanamide

Drug info:

PubChemData

Smile

C1CC2CN(C(CN2)CCC3=C(C=CC=C3F)NC(=O)[C@H]([C@@H](C4=CC(=C(C=C4)Cl)F)C5=CC(=CN=C5)Cl)NC(=O)O)S(C1)(O)O

DOS

IR

Vibrations