Geometry & MOs

Info

ID:

321044

PubChem CID:

126664532

Reduced:

ClFSO4N6C31H40 (1)

Stoich.:

ABCD4E6F31G40 (1)

Weight, g/mol:

654.35817

ΔHf, kcal/mol:

-153.72

Dipole, Da:

6.6

IP(EA), eV:

 -8.57(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)OC1=NC=C(C=C1)[C@H](C2=CC=C(C=C2)Cl)[C@@H](C(=O)NC3=CN=CC(=C3CC[C@H]4CN[C@@H]5CCCS(N4C5)(O)O)F)N

DOS

IR

Vibrations