Geometry & MOs

Info

ID:

165701

PubChem CID:

74585169

Reduced:

SO3N5C17H24 (1)

Stoich.:

AB3C5D17E24 (1)

Weight, g/mol:

379.167811

ΔHf, kcal/mol:

-37.83

Dipole, Da:

9.24

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.770900

Charge, e:

 0

Chem-info

IUPAC name:

1-butyl-7-(1-ethylpyrazol-3-yl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-5-carboxylic acid

Drug info:

PubChemData

Smile

CCCCN1C2C(C(CC(N2)C3=NN(C=C3)CC)C(=O)[O-])C(=O)NC1=S

DOS

IR

Vibrations