Geometry & MOs

Info

ID:

321014

PubChem CID:

126664428

Reduced:

ClFSN6O6C35H46 (1)

Stoich.:

ABCD6E6F35G46 (1)

Weight, g/mol:

624.218462

ΔHf, kcal/mol:

-230.01

Dipole, Da:

5.55

IP(EA), eV:

 -9.41(-0.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S)-1-[4-(4-chlorophenyl)oxan-4-yl]-2-[2-[2-[(9S)-2,2-dihydroxy-2lambda4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]carbamic acid

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1C[C@@H](N2C[C@H]1CCCS2(=O)=O)CCC3=C(C=CC=C3F)NC(=O)C(C4(CCC(CC4)OC)C5=CC=C(C=C5)Cl)N=[N+]=[N-]

DOS

IR

Vibrations