Geometry & MOs

Info

ID:

321008

PubChem CID:

126664401

Reduced:

ClFSN4O4C30H40 (1)

Stoich.:

ABCD4E4F30G40 (1)

Weight, g/mol:

664.310613

ΔHf, kcal/mol:

-208.61

Dipole, Da:

7.09

IP(EA), eV:

 -9.1(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-2lambda4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-ethoxycyclohexyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid

Drug info:

PubChemData

Smile

CC1(C[C@@H](CCO1)[C@H](C2=CC=C(C=C2)Cl)[C@@H](C(=O)NC3=C(C(=CC=C3)F)CC[C@H]4CN[C@@H]5CCS(=O)(=O)N4C5)N)C

DOS

IR

Vibrations