Geometry & MOs

Info

ID:

321002

PubChem CID:

126664390

Reduced:

ClFS2N5O7C30H41 (1)

Stoich.:

ABC2D5E7F30G41 (1)

Weight, g/mol:

580.345855

ΔHf, kcal/mol:

-325.63

Dipole, Da:

6.65

IP(EA), eV:

 -8.82(-0.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-2-amino-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2lambda4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-(4-fluorophenyl)propanamide

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(N4C5)(O)O)NC(=O)O

DOS

IR

Vibrations