Geometry & MOs

Info

ID:

176743

PubChem CID:

76092267

Reduced:

S4O8N9H27C32 (1)

Stoich.:

A4B8C9D27E32 (1)

Weight, g/mol:

654.30535

ΔHf, kcal/mol:

-95.25

Dipole, Da:

5.17

IP(EA), eV:

 -9.38(-1.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-O-[2-[2-isocyano-3-(4-methylphenyl)prop-2-enoyl]oxyethyl] 5-O-methyl 2-ethyl-2,4,4-trimethylpentanedioate;4-methyl-2-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol

Drug info:

PubChemData

Smile

C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CSC(=N3)NC=O)NC(=O)C(=O)NNC=O)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5)CSC6=NN=CS6

DOS

IR

Vibrations