Geometry & MOs

Info

ID:

59581

PubChem CID:

24875334

Reduced:

BrCl2N5O7C52H68 (1)

Stoich.:

AB2C5D7E52F68 (1)

Weight, g/mol:

519.270705

ΔHf, kcal/mol:

-233.57

Dipole, Da:

13.51

IP(EA), eV:

 -7.98(-1.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[7-oxo-3-propyl-1-(trideuteriomethyl)-4H-pyrazolo[4,3-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide

Drug info:

PubChemData

Smile

CC(=O)NC1=CC(=C(C=C1OC[C@](C)(CNC2CCN(CC2)CC3=CC=C(C=C3)Cl)O)O)Cl.C[N+](C)(CCCOC1=CC=CC=C1)CC2=CN=C(O2)[C@@](C3CCCCC3)(C4=CC=CC=C4)O.[Br-]

DOS

IR

Vibrations