Geometry & MOs

Info

ID:

320962

PubChem CID:

126664301

Reduced:

SO3F4N4C31H36 (1)

Stoich.:

AB3C4D4E31F36 (1)

Weight, g/mol:

618.228775

ΔHf, kcal/mol:

-116.99

Dipole, Da:

5.0

IP(EA), eV:

 -7.99(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S)-2-amino-3-(3,5-difluorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2lambda6-thia-1,7-diazabicyclo[4.3.2]undecan-9-yl]ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide

Drug info:

PubChemData

Smile

C1C[C@@H]2CCN([C@H](CN2)CCC3=C(C=CC=C3F)NC(=O)[C@H]([C@@H](C4=CC=C(C=C4)F)C5=CC(=CC(=C5)F)F)N)S(C1)(O)O

DOS

IR

Vibrations