Geometry & MOs

Info

ID:	298382
PubChem CID:	117648748
Reduced:	FO3N9C25H34 (1)
Stoich.:	AB3C9D25E34 (1)
Weight, g/mol:	553.227137
ΔH_f, kcal/mol:	-104.49
Dipole, Da:	3.53
IP(EA), eV:	-8.62(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[(1S,2S)-1-[[5-carbamoyl-6-[(1-ethylindazol-4-yl)amino]-3-fluoropyridin-2-yl]amino]-1-thiophen-2-ylpropan-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

CC1=C(C=C(C=N1)NC2=NC(=C(C=C2C(=O)N)F)N[C@@H]([C@H](C)NC(=O)OC(C)(C)C)C(C)C)N3N=CC=N3

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

CC1=C(C=C(C=N1)NC2=NC(=C(C=C2C(=O)N)F)N[C@@H]([C@H](C)NC(=O)OC(C)(C)C)C(C)C)N3N=CC=N3

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):