Geometry & MOs

Info

ID:

321054

PubChem CID:

126664585

Reduced:

ClSN4O6C30H47 (1)

Stoich.:

ABC4D6E30F47 (1)

Weight, g/mol:

608.259933

ΔHf, kcal/mol:

-252.85

Dipole, Da:

5.2

IP(EA), eV:

 -8.45(-0.27)

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-(4-hydroxycyclohexyl)propanamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations