Geometry & MOs

Info

ID:

320949

PubChem CID:

126664286

Reduced:

ClFSO3N5C26H37 (1)

Stoich.:

ABCD3E5F26G37 (1)

Weight, g/mol:

684.21533

ΔHf, kcal/mol:

-125.82

Dipole, Da:

7.98

IP(EA), eV:

 -8.74(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,3S)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-2lambda4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-1-oxo-3-[2-(trifluoromethyl)pyrimidin-5-yl]propan-2-yl]carbamic acid

Drug info:

PubChemData

Smile

CC(C)[C@H](C1=CC=C(C=C1)Cl)[C@@H](C(=O)NC2=CN=CC(=C2CC[C@H]3CN[C@@H]4CCCS(N3C4)(O)O)F)N

DOS

IR

Vibrations