Geometry & MOs

Info

ID:

192161

PubChem CID:

78234628

Reduced:

ON3C11H16 (2)

Stoich.:

AB3C11D16 (2)

Weight, g/mol:

548.291117

ΔHf, kcal/mol:

7.3

Dipole, Da:

4.7

IP(EA), eV:

 -9.17(-1.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[1,3-benzodioxol-5-ylmethyl-[1-[1-[(4-fluorophenyl)methyl]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

CCC(C1=NN=NN1C(C)(C)CC)N(CCO)CC2C=C3C=CC(=CC3=NC2=O)C

DOS

IR

Vibrations