Geometry & MOs

Info

ID:

177041

PubChem CID:

76129077

Reduced:

S3N8O8H23C24 (1)

Stoich.:

A3B8C8D23E24 (1)

Weight, g/mol:

370.19328

ΔHf, kcal/mol:

-146.52

Dipole, Da:

9.79

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.053486

Charge, e:

 0

Chem-info

IUPAC name:

[4-[4-[4-(2-methylbutyl)phenyl]phenyl]phenyl] prop-2-enoate

Drug info:

PubChemData

Smile

CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4N=C(S5)NC=O)C(=O)O

DOS

IR

Vibrations