Geometry & MOs

Info

ID:	298279
PubChem CID:	117648214
Reduced:	FO3N9C25H32 (1)
Stoich.:	AB3C9D25E32 (1)
Weight, g/mol:	561.241228
ΔH_f, kcal/mol:	-55.14
Dipole, Da:	9.28
IP(EA), eV:	-8.69(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[(1R,2S)-1-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)pyridin-3-yl]amino]pyridin-2-yl]amino]-1-(4-fluorophenyl)propan-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

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

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

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):