Geometry & MOs

Info

ID:

425009

PubChem CID:

135124834

Reduced:

NOC13H14 (2)

Stoich.:

ABC13D14 (2)

Weight, g/mol:

602.192309

ΔHf, kcal/mol:

-47.16

Dipole, Da:

1.89

IP(EA), eV:

 -8.77(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[3-[[1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda4,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CCC(=O)N1CCC2(CCC3=C(O2)C=CC(=C3)C4=C(C5=CC=CC=C5N=C4)C)CC1

DOS

IR

Vibrations