Geometry & MOs

Info

ID:

180224

PubChem CID:

76601982

Reduced:

ClFON6C18H20 (1)

Stoich.:

ABCD6E18F20 (1)

Weight, g/mol:

749.398619

ΔHf, kcal/mol:

-24.74

Dipole, Da:

3.54

IP(EA), eV:

 -9.14(-1.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 4-[2-[3-(3,3-dimethylbutyl)-4-oxo-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-2-yl]-6-fluorophenyl]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

CCC(C)NC(=O)C(C)NC1=NC(=NC=C1F)C2=CNC3=C2C=C(C=N3)Cl

DOS

IR

Vibrations