Geometry & MOs

Info

ID:

325878

PubChem CID:

126685383

Reduced:

ClFSN4O6C33H44 (1)

Stoich.:

ABCD4E6F33G44 (1)

Weight, g/mol:

606.244283

ΔHf, kcal/mol:

-271.45

Dipole, Da:

5.13

IP(EA), eV:

 -9.3(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-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

CC1(CCC(CO1)[C@H](C2=CC=C(C=C2)Cl)[C@@H](C(=O)NC3=C(C(=CC=C3)F)CC[C@H]4CN[C@@H]5CCCS(=O)(=O)N4C5)NC(=O)OC)C

DOS

IR

Vibrations