Geometry & MOs

Info

ID:

335544

PubChem CID:

127254406

Reduced:

BrClNO3H21C33 (1)

Stoich.:

ABCD3E21F33 (1)

Weight, g/mol:

449.279075

ΔHf, kcal/mol:

28.67

Dipole, Da:

5.08

IP(EA), eV:

 -8.5(-1.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(=O)[C@H]2[C@@H](C3(C4N2C5=C(C=C4)C=C(C=C5)Cl)C(=O)C6=CC=CC=C6C3=O)C7=CC=C(C=C7)Br

DOS

IR

Vibrations