Geometry & MOs

Info

ID:

321001

PubChem CID:

126664387

Reduced:

ClFS2N5O7C30H39 (1)

Stoich.:

ABC2D5E7F30G39 (1)

Weight, g/mol:

701.211997

ΔHf, kcal/mol:

-300.04

Dipole, Da:

8.68

IP(EA), eV:

 -8.78(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S)-1-[4-(4-chlorophenyl)-1-methylsulfonylpiperidin-4-yl]-2-[2-[2-[(6R,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

CS(=O)(=O)N1CCC(CC1)(C2=CC=C(C=C2)Cl)[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