Geometry & MOs

Info

ID:	109780
PubChem CID:	50297027
Reduced:	FCl2O4N5C32H34 (1)
Stoich.:	AB2C4D5E32F34 (1)
Weight, g/mol:	641.197188
ΔH_f, kcal/mol:	-187.28
Dipole, Da:	8.83
IP(EA), eV:	-8.91(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-(2,5-dichloroanilino)-3-oxopropyl]-1-[1-[4-[(4-fluorophenyl)carbamoyl]-2-methylanilino]-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

CC1=C(C=CC(=C1)C(=O)NC2=CC=C(C=C2)F)NC(=O)C(C)N3CCC(CC3)C(=O)NCCC(=O)NC4=C(C=C(C=C4)Cl)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

CC1=C(C=CC(=C1)C(=O)NC2=CC=C(C=C2)F)NC(=O)C(C)N3CCC(CC3)C(=O)NCCC(=O)NC4=C(C=C(C=C4)Cl)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):