Geometry & MOs

Info

ID:

320495

PubChem CID:

126661422

Reduced:

OF2N2H18C21 (1)

Stoich.:

AB2C2D18E21 (1)

Weight, g/mol:

881.227

ΔHf, kcal/mol:

-49.72

Dipole, Da:

1.81

IP(EA), eV:

 -9.81(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-piperazin-1-yl-3-[[2-[3-[[4-(propan-2-ylamino)-1-[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carbonyl]amino]benzoic acid

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1C2=CC(=C(C=C2)F)F)C#N)/C=C/3\CCCCNC3=O

DOS

IR

Vibrations