Geometry & MOs

Info

ID:

320983

PubChem CID:

126664342

Reduced:

ClFSN4O6C32H42 (1)

Stoich.:

ABCD4E6F32G42 (1)

Weight, g/mol:

682.24034

ΔHf, kcal/mol:

-268.02

Dipole, Da:

3.75

IP(EA), eV:

 -9.31(-0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,2S)-1-(4-chloro-3-fluorophenyl)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-[2-[2-[(6R,9S)-2,2-dioxo-2lambda6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-oxopropan-2-yl]carbamic acid

Drug info:

PubChemData

Smile

CC1(CCC(CO1)[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(=O)(=O)N4C5)NC(=O)O)C

DOS

IR

Vibrations