Geometry & MOs

Info

ID:

161487

PubChem CID:

57391791

Reduced:

N2O13C40H60 (1)

Stoich.:

A2B13C40D60 (1)

Weight, g/mol:

523.169641

ΔHf, kcal/mol:

-476.15

Dipole, Da:

9.04

IP(EA), eV:

 -9.21(-1.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-[2-[2-[4-[[(3R)-3-(4-chlorophenoxy)pyrrolidin-1-yl]methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

Drug info:

PubChemData

Smile

CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)CC2=CC=CC=C2[N+](=O)[O-])C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)CC#C)O)(C)OC)C)C)O)(C)O

DOS

IR

Vibrations