Geometry & MOs

Info

ID:	447924
PubChem CID:	135286868
Reduced:	FON9C32H32 (1)
Stoich.:	ABC9D32E32 (1)
Weight, g/mol:	508.176007
ΔH_f, kcal/mol:	104.02
Dipole, Da:	12.99
IP(EA), eV:	-8.56(-2.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[5-[(3E)-3-(4-pyridin-3-ylpyrrolo[2,3-c]pyridin-2-ylidene)-1,2-dihydropyrazolo[3,4-c]pyridin-5-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

CC(C)C(=O)NC1=CN=CC(=C1)C2=NC=C3C(=C2)/C(=C\4/C=C5C(=CN=CC5=N4)C6=CC(=CC(=C6)F)NCCN(C)C)/NN3

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

CC(C)C(=O)NC1=CN=CC(=C1)C2=NC=C3C(=C2)/C(=C\4/C=C5C(=CN=CC5=N4)C6=CC(=CC(=C6)F)NCCN(C)C)/NN3

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):