Geometry & MOs

Info

ID:

424999

PubChem CID:

135124792

Reduced:

ON2C24H26 (1)

Stoich.:

AB2C24D26 (1)

Weight, g/mol:

580.217798

ΔHf, kcal/mol:

-3.73

Dipole, Da:

2.58

IP(EA), eV:

 -8.53(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC2=C(CCC3(O2)CCNCC3)C=C1C4=C(C5=C(C=CC=N5)C=C4)C

DOS

IR

Vibrations