Geometry & MOs

Info

ID:

424765

PubChem CID:

135123840

Reduced:

SO5N6C34H42 (1)

Stoich.:

AB5C6D34E42 (1)

Weight, g/mol:

644.289323

ΔHf, kcal/mol:

-117.62

Dipole, Da:

13.36

IP(EA), eV:

 -8.96(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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)-N-(2-methylpyrazol-3-yl)propanamide

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)C(=O)NCC(=O)N)C

DOS

IR

Vibrations