Geometry & MOs

Info

ID:	49911
PubChem CID:	11534295
Reduced:	SN5O7C27H33 (1)
Stoich.:	AB5C7D27E33 (1)
Weight, g/mol:	571.343487
ΔH_f, kcal/mol:	-269.32
Dipole, Da:	6.38
IP(EA), eV:	-8.47(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-cyclohexyl-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-N,5-dimethylpyridine-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(=O)OC1=CC=CC=C1C(=O)NCC(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCSC)C(=O)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

CC(=O)OC1=CC=CC=C1C(=O)NCC(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCSC)C(=O)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):