Geometry & MOs

Info

ID:	106674
PubChem CID:	50172604
Reduced:	FN6O6C36H41 (1)
Stoich.:	AB6C6D36E41 (1)
Weight, g/mol:	730.365425
ΔH_f, kcal/mol:	-248.99
Dipole, Da:	12.66
IP(EA), eV:	-8.79(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[4-(cyclopentylcarbamoyl)-2-methylanilino]-2-oxoethyl]-N-[1-[4-[(3,4-difluorophenyl)carbamoyl]-2-methylanilino]-3-methyl-1-oxobutan-2-yl]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=CC(=C(C=C1)NC(=O)C2=CC=CC=C2NC(=O)CNC(=O)C3CCN(CC3)CC(=O)NC4=C(C=C(C=C4)C(=O)N5CCOCC5)C)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=CC(=C(C=C1)NC(=O)C2=CC=CC=C2NC(=O)CNC(=O)C3CCN(CC3)CC(=O)NC4=C(C=C(C=C4)C(=O)N5CCOCC5)C)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):