Geometry & MOs

Info

ID:	104929
PubChem CID:	50105983
Reduced:	O4N5C33H39 (1)
Stoich.:	A4B5C33D39 (1)
Weight, g/mol:	587.290783
ΔH_f, kcal/mol:	-117.89
Dipole, Da:	9.05
IP(EA), eV:	-8.66(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[1-[4-(dimethylcarbamoyl)-2-methylanilino]-1-oxopropan-2-yl]-N-[3-[(4-fluorobenzoyl)amino]-4-methylphenyl]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)NC(=O)C2CCN(CC2)C(C)C(=O)NC3=C(C=C(C=C3)C(=O)N(C)C)C)NC(=O)C4=CC=CC=C4

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)NC(=O)C2CCN(CC2)C(C)C(=O)NC3=C(C=C(C=C3)C(=O)N(C)C)C)NC(=O)C4=CC=CC=C4

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):