Geometry & MOs

Info

ID:

424919

PubChem CID:

135124452

Reduced:

SN3O4C26H35 (1)

Stoich.:

AB3C4D26E35 (1)

Weight, g/mol:

632.239259

ΔHf, kcal/mol:

-103.6

Dipole, Da:

6.55

IP(EA), eV:

 -8.72(0.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[1-methyl-5-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]pyrazol-3-yl]propanoic acid

Drug info:

PubChemData

Smile

CCN1C=C(N=N1)CCC(C2=CC(=C(S2)C)COCC3=CC=C(C=C3)OC)C(C)(C)C(=O)OC

DOS

IR

Vibrations