Geometry & MOs

Info

ID:	442070
PubChem CID:	135249057
Reduced:	O4N5C36H47 (1)
Stoich.:	A4B5C36D47 (1)
Weight, g/mol:	556.316189
ΔH_f, kcal/mol:	-158.3
Dipole, Da:	8.94
IP(EA), eV:	-9.02(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[cyclopropanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]benzamide

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

CCN(C1=CC(=CC(=C1C)C(=O)NCC2=C(C=C(NC2=O)C)C)C3=CC=C(C=C3)CN4CCNCC4CO)C(=O)C5CCCC5

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

CCN(C1=CC(=CC(=C1C)C(=O)NCC2=C(C=C(NC2=O)C)C)C3=CC=C(C=C3)CN4CCNCC4CO)C(=O)C5CCCC5

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):