Geometry & MOs

Info

ID:	108675
PubChem CID:	50253974
Reduced:	BrO4N5C32H36 (1)
Stoich.:	AB4C5D32E36 (1)
Weight, g/mol:	679.21695
ΔH_f, kcal/mol:	-124.15
Dipole, Da:	6.28
IP(EA), eV:	-8.74(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[1-(4-bromo-3-methylanilino)-1-oxopropan-2-yl]-1-[1-[4-[(5-fluoro-2-methylphenyl)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=CC(=CC(=C1NC(=O)CNC(=O)C2CCN(CC2)CC(=O)NC3=C(C=C(C=C3)C(=O)NC4=CC=CC=C4)C)C)Br

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(=CC(=C1NC(=O)CNC(=O)C2CCN(CC2)CC(=O)NC3=C(C=C(C=C3)C(=O)NC4=CC=CC=C4)C)C)Br

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):