Geometry & MOs

Info

ID:

336153

PubChem CID:

127255160

Reduced:

BrN2O5H23C29 (1)

Stoich.:

AB2C5D23E29 (1)

Weight, g/mol:

479.28964

ΔHf, kcal/mol:

-84.47

Dipole, Da:

3.94

IP(EA), eV:

 -8.53(-1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexyl]methyl]urea

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)OC)C(=O)[C@@H]2[C@H]3[C@@H](C4N2C=CC5=CC=CC=C45)C(=O)N(C3=O)C6=CC=C(C=C6)Br

DOS

IR

Vibrations