Geometry & MOs

Info

ID:

193521

PubChem CID:

78404024

Reduced:

NSO4C13H15 (1)

Stoich.:

ABC4D13E15 (1)

Weight, g/mol:

640.09667

ΔHf, kcal/mol:

-52.38

Dipole, Da:

3.73

IP(EA), eV:

 -8.72(-1.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 2-[[3-bromo-5-(4-methoxyphenyl)-7-(trifluoromethyl)-3,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

Drug info:

PubChemData

Smile

CC1=NC(=CS1)C2=COC3CC(CC(C3C2=O)O)O

DOS

IR

Vibrations