Geometry & MOs

Info

ID:

321059

PubChem CID:

126664603

Reduced:

ClFSN4O4C30H40 (1)

Stoich.:

ABCD4E4F30G40 (1)

Weight, g/mol:

622.275583

ΔHf, kcal/mol:

-205.97

Dipole, Da:

7.9

IP(EA), eV:

 -8.93(-0.18)

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-methoxycyclohexyl)propanamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations