Geometry & MOs

Info

ID:

424670

PubChem CID:

135123560

Reduced:

SN5O5C35H39 (1)

Stoich.:

AB5C5D35E39 (1)

Weight, g/mol:

622.243676

ΔHf, kcal/mol:

-78.28

Dipole, Da:

5.52

IP(EA), eV:

 -8.54(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid

Drug info:

PubChemData

Smile

CCS(=O)(=O)C1=C(N(N=N1)C2=CC=CC=C2)C3=CC4=C(C(=C3)OC5CCN(CC5)C)N(C(=O)C46CCC6)CC7=CC=C(C=C7)OC

DOS

IR

Vibrations