Geometry & MOs

Info

ID:

424630

PubChem CID:

135123394

Reduced:

SN5O6C35H45 (1)

Stoich.:

AB5C6D35E45 (1)

Weight, g/mol:

644.314475

ΔHf, kcal/mol:

-175.08

Dipole, Da:

1.92

IP(EA), eV:

 -8.4(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)-N-pyridin-3-ylpentanamide

Drug info:

PubChemData

Smile

CCC1CN(S(C2=CC=CC=C2O1)(O)O)CC3=C(C=CC(=C3)C(C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)C(=O)NCCC(=O)O)C

DOS

IR

Vibrations