Geometry & MOs

Info

ID:

424760

PubChem CID:

135123832

Reduced:

SO5N7C35H39 (1)

Stoich.:

AB5C7D35E39 (1)

Weight, g/mol:

604.283175

ΔHf, kcal/mol:

-65.26

Dipole, Da:

7.1

IP(EA), eV:

 -8.89(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]urea

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=C(O1)N=CC=C2)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