Geometry & MOs

Info

ID:	102435
PubChem CID:	50067211
Reduced:	ClO3N4F5H28C30 (1)
Stoich.:	AB3C4D5E28F30 (1)
Weight, g/mol:	591.265711
ΔH_f, kcal/mol:	-329.41
Dipole, Da:	10.26
IP(EA), eV:	-8.98(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[1-[5-[(3,4-difluorophenyl)carbamoyl]-2-methylanilino]-1-oxopropan-2-yl]-N-[3-(dimethylcarbamoyl)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=C(C=C1)C(=O)NC2=CC(=C(C=C2)F)F)NC(=O)C(C)N3CCC(CC3)C(=O)NC4=C(C=C(C=C4)Cl)C(F)(F)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=C(C=C1)C(=O)NC2=CC(=C(C=C2)F)F)NC(=O)C(C)N3CCC(CC3)C(=O)NC4=C(C=C(C=C4)Cl)C(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):