Geometry & MOs

Info

ID:

424649

PubChem CID:

135123479

Reduced:

BrNO3H20C21 (1)

Stoich.:

ABC3D20E21 (1)

Weight, g/mol:

630.248761

ΔHf, kcal/mol:

-66.36

Dipole, Da:

1.42

IP(EA), eV:

 -8.81(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3S)-3-[3-[[(4S)-1,1-dihydroxy-4-methyl-7-(trifluoromethyl)-4,5-dihydro-3H-1lambda4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoic acid

Drug info:

PubChemData

Smile

CC(=O)C1=CC2=C(C(=C1)Br)N(C(=O)C23CCC3)CC4=CC=C(C=C4)OC

DOS

IR

Vibrations