Geometry & MOs

Info

ID:

160720

PubChem CID:

57389552

Reduced:

O39C84H130 (1)

Stoich.:

A39B84C130 (1)

Weight, g/mol:

412.204531

ΔHf, kcal/mol:

-1802.51

Dipole, Da:

11.55

IP(EA), eV:

 -9.27(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-tert-butyl-N-(1-methylpiperidin-4-yl)-8-methylsulfanylpyrazolo[4,3-h]quinazoline-3-carboxamide

Drug info:

PubChemData

Smile

C/C(=C\CCC(C)(C=C)O)/C(=O)OC1C(C(OC(C1OC2C(C(C(CO2)OC3C(C(C(CO3)O)OC4C(C(C(CO4)O)O)O)O)O)O)OC(=O)C56CCC(CC5C7=CCC8C9(CCC(C(C9CCC8(C7(CC6)C)C)(C)C)OC1C(C(C(C(O1)COC1C(C(C(CO1)OC(=O)C)O)OC1C(C(C(C(O1)COC(=O)C)O)O)OC(=O)C)O)O)O)C)(C)C)CO)O

DOS

IR

Vibrations