Geometry & MOs

Info

ID:

424762

PubChem CID:

135123834

Reduced:

SO5N7C35H41 (1)

Stoich.:

AB5C7D35E41 (1)

Weight, g/mol:

648.30939

ΔHf, kcal/mol:

-70.39

Dipole, Da:

6.67

IP(EA), eV:

 -8.38(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-N-(2-amino-2-oxoethyl)-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)OC)C5=C(C6=C(C=C5)N(N=N6)CC)C)C

DOS

IR

Vibrations