Geometry & MOs

Info

ID:	298074
PubChem CID:	117647449
Reduced:	FON8C21H31 (1)
Stoich.:	ABC8D21E31 (1)
Weight, g/mol:	479.199363
ΔH_f, kcal/mol:	-22.31
Dipole, Da:	8.3
IP(EA), eV:	-8.51(-0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[[(1R,2S)-2-amino-1-(4-fluorophenyl)propyl]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

CC[C@H]([C@H](C)N)NC1=C(C=C(C(=N1)NC2CC3=C(N(N=C3C=C2)C)N(C)C)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)N)NC1=C(C=C(C(=N1)NC2CC3=C(N(N=C3C=C2)C)N(C)C)C(=O)N)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):