Geometry & MOs

Info

ID:

424683

PubChem CID:

135123602

Reduced:

SO6N8C39H48 (1)

Stoich.:

AB6C8D39E48 (1)

Weight, g/mol:

758.357403

ΔHf, kcal/mol:

-108.75

Dipole, Da:

3.72

IP(EA), eV:

 -9.02(-1.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-(2-ethoxyethoxy)pyrimidin-5-yl]-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanamide

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=C(O1)N=CC=C2)CC3=C(C=CC(=C3)C(C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)C(=O)NC6=CN=C(N=C6)OCCOCC)C

DOS

IR

Vibrations