Geometry & MOs

Info

ID:

321078

PubChem CID:

126664645

Reduced:

ClSF4N5O5C31H34 (1)

Stoich.:

ABC4D5E5F31G34 (1)

Weight, g/mol:

644.204704

ΔHf, kcal/mol:

-330.93

Dipole, Da:

5.01

IP(EA), eV:

 -8.51(-1.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC2CN(C(CN2)CCC3=C(C=CC=C3F)NC(=O)[C@H]([C@@H](C4=CC=C(C=C4)Cl)C5=CC(=NC=C5)C(F)(F)F)NC(=O)O)S(C1)(O)O

DOS

IR

Vibrations