Geometry & MOs

Info

ID:

427962

PubChem CID:

135165586

Reduced:

ClO3N7C36H42 (1)

Stoich.:

AB3C7D36E42 (1)

Weight, g/mol:

613.192582

ΔHf, kcal/mol:

-59.24

Dipole, Da:

5.8

IP(EA), eV:

 -8.64(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 4-[5-chloro-7-fluoro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-1-yl]-2,1-benzothiazol-3-yl]piperazine-1-carboxylate

Drug info:

PubChemData

Smile

CCCN1CCC2=C(C1)N=C(N2C)C(=O)NC3=CC=CC(=C3Cl)C4=C(C(=CC=C4)NC(=O)C5=CC(=CN(C5=O)C)CN6CCCC6)C

DOS

IR

Vibrations