Geometry & MOs

Info

ID:

424752

PubChem CID:

135123798

Reduced:

SN4O4C33H42 (1)

Stoich.:

AB4C4D33E42 (1)

Weight, g/mol:

544.164363

ΔHf, kcal/mol:

-92.73

Dipole, Da:

4.19

IP(EA), eV:

 -8.34(-0.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-cyclopropyl-1-[1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]-2,3-dihydro-1H-inden-4-yl]pyrrole-3-carboxylic acid

Drug info:

PubChemData

Smile

CCC1CC2=CC=CC=C2S(N(C1)CC3=C(C=CC(=C3)C(C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)C(=O)O)C)(O)O

DOS

IR

Vibrations