Geometry & MOs

Info

ID:

166108

PubChem CID:

74638927

Reduced:

O2N6C21H25 (1)

Stoich.:

A2B6C21D25 (1)

Weight, g/mol:

435.092059

ΔHf, kcal/mol:

53.71

Dipole, Da:

1.27

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.016078

Charge, e:

 0

Chem-info

IUPAC name:

4-chloro-11-(4-methylphenyl)-9-thiophen-2-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,16-pentaene

Drug info:

PubChemData

Smile

CC1=CC=C[NH+]2C1=NC(=C(C2=O)C=C(C#N)C(=O)NCC=C)N3CCN(CC3)C

DOS

IR

Vibrations