Geometry & MOs

Info

ID:	439591
PubChem CID:	135229367
Reduced:	FO3N8C22H31 (1)
Stoich.:	AB3C8D22E31 (1)
Weight, g/mol:	685.294743
ΔH_f, kcal/mol:	-91.79
Dipole, Da:	6.61
IP(EA), eV:	-7.86(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R)-N-[3-(2-methylpyridin-4-yl)-1H-indazol-5-yl]-4-methylsulfanyl-4-[1-[2-oxo-2-[1-(5-pyrimidin-2-ylpyridin-2-yl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]but-2-ynamide

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=CN=C2N1C=C(N=C2NC3=CN(N=C3OC)C)N4C[C@H]([C@@H](C4)F)N(C)C(=O)OC(C)(C)C

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=CN=C2N1C=C(N=C2NC3=CN(N=C3OC)C)N4C[C@H]([C@@H](C4)F)N(C)C(=O)OC(C)(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):