Geometry & MOs

Info

ID:

227860

PubChem CID:

87562738

Reduced:

SN4O4C19H20 (1)

Stoich.:

AB4C4D19E20 (1)

Weight, g/mol:

1044.247021

ΔHf, kcal/mol:

-117.57

Dipole, Da:

4.26

IP(EA), eV:

 -9.2(-1.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-acetyloxy-3-[[6-(4-tert-butyl-1,3-thiazol-2-yl)cyclopenta[c]pyran-5-yl]oxymethyl]phenyl]-2-[1-[[(3R)-3-[3-[(E)-2-(2,3-dichlorothieno[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N(C)C1=CN=CC(=C1)C2=CC3=C(C=C2)N=C(S3)NC(=O)O

DOS

IR

Vibrations