Geometry & MOs

Info

ID:

442410

PubChem CID:

135251919

Reduced:

S2N4O5H26C30 (1)

Stoich.:

A2B4C5D26E30 (1)

Weight, g/mol:

473.198442

ΔHf, kcal/mol:

-74.91

Dipole, Da:

13.89

IP(EA), eV:

 -8.42(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 12-(cyclopropylmethyl)-4-methyl-8-(methylsulfonylmethyl)-3-oxo-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,9-tetraene-14-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C2C(=O)N(C=C3C4=C(C=CC(=C4)CS(=O)(=O)C)NC5=CC=C(C=C5)C#N)C

DOS

IR

Vibrations