Geometry & MOs

Info

ID:

321330

PubChem CID:

126665814

Reduced:

SF4O5N7C39H45 (1)

Stoich.:

AB4C5D7E39F45 (1)

Weight, g/mol:

724.278502

ΔHf, kcal/mol:

-307.64

Dipole, Da:

8.13

IP(EA), eV:

 -8.79(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-2-[2-[(2,4-dimethoxyphenyl)methyl]-1-iminoisoquinolin-7-yl]-5-(trifluoromethyl)pyrazole-3-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NCC1=CC(=CC=C1)N2C(=CC(=N2)C(F)(F)F)C(=O)NC3=C(C=CC(=C3)C(CCC4CC4)(C5=CN=C(C=C5)C(=O)N)N[S@](=O)C(C)(C)C)F

DOS

IR

Vibrations