Geometry & MOs

Info

ID:

169846

PubChem CID:

75156864

Reduced:

O2N7C35H49 (1)

Stoich.:

A2B7C35D49 (1)

Weight, g/mol:

599.394774

ΔHf, kcal/mol:

-39.46

Dipole, Da:

6.07

IP(EA), eV:

 -8.05(-0.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide

Drug info:

PubChemData

Smile

CC1CN(CCN1C2=CC=CC(=C2)C)CCCNC(=O)CCC3=NNC4N3C5CCCCC5C(=O)N4CC6=CC=C(C=C6)C

DOS

IR

Vibrations