Geometry & MOs

Info

ID:

320967

PubChem CID:

126664308

Reduced:

SF2N4O6C30H38 (1)

Stoich.:

AB2C4D6E30F38 (1)

Weight, g/mol:

709.271226

ΔHf, kcal/mol:

-274.02

Dipole, Da:

4.87

IP(EA), eV:

 -9.34(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 4-(4-chlorophenyl)-4-[(1S)-2-[2-[2-[(6R,9S)-2,2-dihydroxy-2lambda4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-1-(methoxycarbonylamino)-2-oxoethyl]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

COC1CC(C1)[C@H](C2=CC=C(C=C2)F)[C@@H](C(=O)NC3=C(C(=CC=C3)F)CC[C@H]4CN[C@@H]5CCCS(=O)(=O)N4C5)NC(=O)O

DOS

IR

Vibrations