Geometry & MOs

Info

ID:

425666

PubChem CID:

135127265

Reduced:

O3N4C28H32 (1)

Stoich.:

A3B4C28D32 (1)

Weight, g/mol:

740.335604

ΔHf, kcal/mol:

-30.17

Dipole, Da:

9.05

IP(EA), eV:

 -8.18(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]-3-pyridin-4-ylpropanoic acid

Drug info:

PubChemData

Smile

CCOC1=CC(=NN1C2=CC=CC=C2)C3=CC4=C(C(=C3)OC5CCN(CC5)C)NC(=O)C46CCC6

DOS

IR

Vibrations