Geometry & MOs

Info

ID:

424701

PubChem CID:

135123662

Reduced:

FO3N5C33H36 (1)

Stoich.:

AB3C5D33E36 (1)

Weight, g/mol:

661.304639

ΔHf, kcal/mol:

-47.23

Dipole, Da:

10.88

IP(EA), eV:

 -9.16(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-N-[3-(dimethylamino)-3-oxopropyl]-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)propanamide

Drug info:

PubChemData

Smile

CCC[C@@H]1CCCCN1C(=O)C2=CC=CC(=C2F)C3=CC(=CC=C3)N4C=CC(=C4[C@@H]5C[C@H]5C6=CN(N=N6)C)C(=O)OC

DOS

IR

Vibrations