Geometry & MOs

Info

ID:

442275

PubChem CID:

135250927

Reduced:

N2S4O12C41H46 (1)

Stoich.:

A2B4C12D41E46 (1)

Weight, g/mol:

271.179696

ΔHf, kcal/mol:

-430.22

Dipole, Da:

15.19

IP(EA), eV:

 -8.49(-0.97)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

8a-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4,4a,5,6,8-octahydro-2,7-naphthyridine

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1NC2=CC(=C(C=C2)C(C3=C(C=C(C=C3)NC4=C(C(=C(C=C4C)C)S(=O)(=O)C)C)OC)C5=C(C=C(C=C5)S(=O)(=O)O)S(=O)(=O)O)OC)C)S(=O)(=O)C)C

DOS

IR

Vibrations