Geometry & MOs

Info

ID:

424785

PubChem CID:

135123913

Reduced:

SN3O4C29H35 (1)

Stoich.:

AB3C4D29E35 (1)

Weight, g/mol:

702.250351

ΔHf, kcal/mol:

-82.81

Dipole, Da:

5.87

IP(EA), eV:

 -8.8(-0.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(2-chloropyrimidin-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-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

CCN1C2=C(C(=C(C=C2)C(C3=CC(=C(S3)C)COCC4=CC=C(C=C4)OC)C(C)(C)C(=O)OC)C)N=N1

DOS

IR

Vibrations