Geometry & MOs

Info

ID:

187100

PubChem CID:

77530334

Reduced:

SCl2O5N6C21H22 (1)

Stoich.:

AB2C5D6E21F22 (1)

Weight, g/mol:

517.093516

ΔHf, kcal/mol:

-127.61

Dipole, Da:

2.2

IP(EA), eV:

 -8.82(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-pyrimidin-4-yl-1,3-thiazol-5-yl] hydrogen carbonate

Drug info:

PubChemData

Smile

CC1=CN=C(C=N1)C2=C(SC(=N2)N3CCC(C(C3)OC)NC(=O)C4=C(C(=C(N4)C)Cl)Cl)OC(=O)O

DOS

IR

Vibrations