Geometry & MOs

Info

ID:	109238
PubChem CID:	50277841
Reduced:	F3N5O5H34C36 (1)
Stoich.:	A3B5C5D34E36 (1)
Weight, g/mol:	661.231217
ΔH_f, kcal/mol:	-260.66
Dipole, Da:	14.31
IP(EA), eV:	-8.89(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[4-[(3,4-difluorophenyl)carbamoyl]-2-methylanilino]-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

CC1=C(C=CC(=C1)C(=O)NC2=CC(=C(C=C2)F)F)NC(=O)CN3CCC(CC3)C(=O)NC4=C(C=CC(=C4)NC(=O)C5=CC=C(C=C5)OC)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

CC1=C(C=CC(=C1)C(=O)NC2=CC(=C(C=C2)F)F)NC(=O)CN3CCC(CC3)C(=O)NC4=C(C=CC(=C4)NC(=O)C5=CC=C(C=C5)OC)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):