Geometry & MOs

Info

ID:	443853
PubChem CID:	135260163
Reduced:	O3F5N6C31H31 (1)
Stoich.:	A3B5C6D31E31 (1)
Weight, g/mol:	630.23778
ΔH_f, kcal/mol:	-250.4
Dipole, Da:	8.76
IP(EA), eV:	-9.63(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(2,2,2-trifluoroethylamino)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]pyridin-2-yl]ethyl]carbamic acid

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC(C)(C)N([C@@H](CC1=CC(=CC(=C1)F)F)C2=C(C=CC(=N2)C#CC(C)(C)O)C3=CC=CN4C3=NN=C4NCC(F)(F)F)C(=O)O

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC(C)(C)N([C@@H](CC1=CC(=CC(=C1)F)F)C2=C(C=CC(=N2)C#CC(C)(C)O)C3=CC=CN4C3=NN=C4NCC(F)(F)F)C(=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):