Geometry & MOs

Info

ID:	118546
PubChem CID:	50646563
Reduced:	ClN3O3C16H20 (2)
Stoich.:	AB3C3D16E20 (2)
Weight, g/mol:	678.273274
ΔH_f, kcal/mol:	-247.73
Dipole, Da:	10.0
IP(EA), eV:	-9.09(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[1-[2-chloro-5-(dimethylcarbamoyl)anilino]-1-oxopropan-2-yl]-N-[1-[3-[(2-fluoro-4-methylphenyl)carbamoyl]anilino]-1-oxopropan-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

CCCNC(=O)C1=CC(=C(C=C1)Cl)NC(=O)CN2CCC(CC2)C(=O)NC(C)C(=O)NC3=CC(=C(C=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

CCCNC(=O)C1=CC(=C(C=C1)Cl)NC(=O)CN2CCC(CC2)C(=O)NC(C)C(=O)NC3=CC(=C(C=C3)C(=O)N4CCOCC4)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):