Geometry & MOs

Info

ID:	298082
PubChem CID:	117647469
Reduced:	FO3N7C24H32 (1)
Stoich.:	AB3C7D24E32 (1)
Weight, g/mol:	441.203699
ΔH_f, kcal/mol:	-86.94
Dipole, Da:	5.55
IP(EA), eV:	-8.05(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[[(2R,3R)-2-amino-3-hydroxycyclohexyl]amino]-5-fluoro-2-[[6-methyl-5-(triazol-2-yl)pyridin-3-yl]amino]pyridine-3-carboxamide

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

C[C@@H]([C@@H](C1CCC1)NC2=C(C=C(C(=N2)NC3=CC4=C(C=C3)N(N=C4OC)CCOC)C(=O)N)F)N

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

C[C@@H]([C@@H](C1CCC1)NC2=C(C=C(C(=N2)NC3=CC4=C(C=C3)N(N=C4OC)CCOC)C(=O)N)F)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):