Geometry & MOs

Info

ID:	298037
PubChem CID:	117647329
Reduced:	FO5N9C26H36 (1)
Stoich.:	AB5C9D26E36 (1)
Weight, g/mol:	557.287429
ΔH_f, kcal/mol:	-169.07
Dipole, Da:	3.66
IP(EA), eV:	-8.73(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[(2S,3R)-3-[[5-carbamoyl-6-[[6-ethoxy-5-(triazol-1-yl)pyridin-3-yl]amino]-3-fluoropyridin-2-yl]amino]hexan-2-yl]carbamate

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@H]([C@H](C)NC(=O)OC(C)(C)C)NC1=C(C=C(C(=N1)NC2=CC(=C(N=C2)OCCOC)N3N=CC=N3)C(=O)N)F

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@H]([C@H](C)NC(=O)OC(C)(C)C)NC1=C(C=C(C(=N1)NC2=CC(=C(N=C2)OCCOC)N3N=CC=N3)C(=O)N)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):