Geometry & MOs

Info

ID:

328801

PubChem CID:

126727959

Reduced:

N3H51C58 (1)

Stoich.:

A3B51C58 (1)

Weight, g/mol:

493.203528

ΔHf, kcal/mol:

230.58

Dipole, Da:

3.35

IP(EA), eV:

 -8.18(-0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[2-(dimethylamino)-5-methyl-7-[(13R)-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,10-tetraen-10-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

Drug info:

PubChemData

Smile

C/C=C(\C=C/C(=C)C(=NC(=C)C1=CC=CC=C1)N=C(C)C2=CC=CC=C2)/C3=C(C(=C(C(=C3C)C)C4=CC=C(C=C4)C5=CC6=C(C=C5)N(C7=CC=CC=C76)C8=CC=CC=C8)C)C

DOS

IR

Vibrations