Geometry & MOs

Info

ID:

187060

PubChem CID:

77527394

Reduced:

SF3N4O7C34H36 (1)

Stoich.:

AB3C4D7E34F36 (1)

Weight, g/mol:

757.193289

ΔHf, kcal/mol:

-315.04

Dipole, Da:

7.03

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.780085

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid

Drug info:

PubChemData

Smile

CC(C)OC1=C(C=C(C=C1)C#CC2=CC=C(C=C2)N3CCN(CC3)N(C(C)CC(=O)O)S(=O)[O-])C(=O)NCC4=CC=C(C=C4)OC(F)(F)F

DOS

IR

Vibrations