Geometry & MOs

Info

ID:

424722

PubChem CID:

135123710

Reduced:

SO4N7C35H41 (1)

Stoich.:

AB4C7D35E41 (1)

Weight, g/mol:

591.287926

ΔHf, kcal/mol:

-36.94

Dipole, Da:

8.38

IP(EA), eV:

 -8.67(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanamide

Drug info:

PubChemData

Smile

CCC1CN(S(C2=C(O1)N=CC=C2)(O)O)CC3=C(C=CC(=C3)C(CC(=O)NC4=C(C=CN=C4)C)C5=C(C6=C(C=C5)N(N=N6)CC)C)C

DOS

IR

Vibrations