Geometry & MOs

Info

ID:

164907

PubChem CID:

74469331

Reduced:

SN3O3C21H34 (1)

Stoich.:

AB3C3D21E34 (1)

Weight, g/mol:

510.331839

ΔHf, kcal/mol:

-121.16

Dipole, Da:

13.68

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.756201

Charge, e:

 0

Chem-info

IUPAC name:

3-[[1,3-benzodioxol-5-ylmethyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

Drug info:

PubChemData

Smile

CC1CC(C[NH+](C1)C(C)C(=O)NC2=CC=C(C=C2)S(=O)(=O)N3CCCCC3)C

DOS

IR

Vibrations