Geometry & MOs

Info

ID:

67952

PubChem CID:

46507498

Reduced:

S2N4O4H28C29 (1)

Stoich.:

A2B4C4D28E29 (1)

Weight, g/mol:

544.160283

ΔHf, kcal/mol:

-68.24

Dipole, Da:

2.45

IP(EA), eV:

 -8.71(-1.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(2-methoxy-5-methylphenyl)-2-[[6-oxo-5-[(4-propan-2-ylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CCCOC1=CC=C(C=C1)CN2C(=O)C3=C(C4=C(S3)N=CC=C4)N=C2SCC(=O)NC5=C(C=CC(=C5)C)OC

DOS

IR

Vibrations