Geometry & MOs

Info

ID:

181545

PubChem CID:

76760354

Reduced:

BrN3O4H45C50 (1)

Stoich.:

AB3C4D45E50 (1)

Weight, g/mol:

455.199111

ΔHf, kcal/mol:

8.39

Dipole, Da:

3.05

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.939453

Charge, e:

 0

Chem-info

IUPAC name:

11-[[4-(4-ethylsulfonylphenyl)piperazin-1-yl]methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one

Drug info:

PubChemData

Smile

CC1(C2=C(C=CC(=C2)Br)N(C1=CC=C(C=CC3=[N+](C4=C(C3(C)CC5=CC=CC=C5)C6=CC=CC=C6C=C4)CCOC=O)C#N)CCC(=O)O)CC=CC7=CC=CC=C7

DOS

IR

Vibrations