Geometry & MOs

Info

ID:

449753

PubChem CID:

135301156

Reduced:

O3N5C24H32 (2)

Stoich.:

A3B5C24D32 (2)

Weight, g/mol:

536.12423

ΔHf, kcal/mol:

-162.52

Dipole, Da:

11.95

IP(EA), eV:

 -8.52(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[5-[2-[6-[difluoro-(9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl)methyl]pyridin-3-yl]ethynyl]thiophen-2-yl]-pyrrolidin-1-ylmethanone

Drug info:

PubChemData

Smile

CC1(CC1)C(C)(C(=O)N[C@H](C2=NC3=C(N2)C=C(C=C3)C4=CN=C(C=N4)C5=CC6=C(C=C5)N=C(N6)[C@H](C(C)(C)C)NC(=O)C(C)(C7(CC7)C)OC(=O)N(C)C)C(C)(C)C)OC(=O)N(C)C

DOS

IR

Vibrations