Geometry & MOs

Info

ID:

321058

PubChem CID:

126664601

Reduced:

ClFSN4O4C30H42 (1)

Stoich.:

ABCD4E4F30G42 (1)

Weight, g/mol:

606.244283

ΔHf, kcal/mol:

-205.76

Dipole, Da:

6.64

IP(EA), eV:

 -8.43(-0.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6S,10S)-2,2-dioxo-2lambda6-thia-1,8-diazabicyclo[4.4.1]undecan-10-yl]ethyl]-3-fluorophenyl]-3-(oxan-4-yl)propanamide

Drug info:

PubChemData

Smile

C1C[C@H]2CNC[C@@H](N(C2)S(C1)(O)O)CCC3=C(C=CC=C3F)NC(=O)[C@H]([C@H](C4CCOCC4)C5=CC=C(C=C5)Cl)N

DOS

IR

Vibrations