Geometry & MOs

Info

ID:

173615

PubChem CID:

75663201

Reduced:

OSN5C26H46 (1)

Stoich.:

ABC5D26E46 (1)

Weight, g/mol:

475.334482

ΔHf, kcal/mol:

-37.76

Dipole, Da:

10.94

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.767571

Charge, e:

 0

Chem-info

IUPAC name:

4-(2-methylcyclohexyl)-2-[[methyl-[(4-methylcyclohexyl)methyl]amino]methyl]-1-sulfanylidene-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CC1CCC(CC1)C[NH+](C)CN2C(=S)N3C4CCCCC4C(=O)N(C3N2)C5CCCCC5C

DOS

IR

Vibrations