Geometry & MOs

Info

ID:

172691

PubChem CID:

75542005

Reduced:

N4O4C29H37 (1)

Stoich.:

A4B4C29D37 (1)

Weight, g/mol:

443.144967

ΔHf, kcal/mol:

-166.68

Dipole, Da:

3.75

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.059291

Charge, e:

 0

Chem-info

IUPAC name:

N-[(4-methylsulfanylphenyl)methyl]-3-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)propanamide

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)NC(=O)C[N+]2=C3C=CC=CC3C(=O)N(C2=O)CCCCC(=O)NC4CCCCC4)C

DOS

IR

Vibrations