Geometry & MOs

Info

ID:

321060

PubChem CID:

126664606

Reduced:

ClFSN4O4C31H44 (1)

Stoich.:

ABCD4E4F31G44 (1)

Weight, g/mol:

682.224832

ΔHf, kcal/mol:

-169.79

Dipole, Da:

7.35

IP(EA), eV:

 -8.66(-0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1CCC(CC1)[C@H](C2=CC=C(C=C2)Cl)[C@@H](C(=O)NC3=C(C(=CC=C3)F)CC[C@H]4CN[C@@H]5CCCS(N4C5)(O)O)N

DOS

IR

Vibrations