Geometry & MOs

Info

ID:	119750
PubChem CID:	50699686
Reduced:	ClN3O3C16H20 (2)
Stoich.:	AB3C3D16E20 (2)
Weight, g/mol:	651.242389
ΔH_f, kcal/mol:	-246.89
Dipole, Da:	8.7
IP(EA), eV:	-9.08(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[2-chloro-5-(cyclohexylcarbamoyl)anilino]-2-oxoethyl]-N-[2-fluoro-5-[(2-fluorobenzoyl)amino]phenyl]piperidine-4-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)C(C(=O)NC1=CC(=C(C=C1)Cl)C(=O)N)NC(=O)C2CCN(CC2)C(C)C(=O)NC3=C(C=CC(=C3)C(=O)N4CCOCC4)Cl

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)C(C(=O)NC1=CC(=C(C=C1)Cl)C(=O)N)NC(=O)C2CCN(CC2)C(C)C(=O)NC3=C(C=CC(=C3)C(=O)N4CCOCC4)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):