Geometry & MOs

Info

ID:

424768

PubChem CID:

135123858

Reduced:

SO4N8C39H46 (1)

Stoich.:

AB4C8D39E46 (1)

Weight, g/mol:

724.351923

ΔHf, kcal/mol:

-19.05

Dipole, Da:

6.15

IP(EA), eV:

 -9.15(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(azetidin-1-yl)-N-[(1S)-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]pyrimidine-5-carboxamide

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(C=CC(=C3)C(C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)NC(=O)C6=CN=C(N=C6)N7CCC7)C

DOS

IR

Vibrations