Geometry & MOs

Info

ID:	432953
PubChem CID:	135173090
Reduced:	NH25C36 (1)
Stoich.:	AB25C36 (1)
Weight, g/mol:	512.276056
ΔH_f, kcal/mol:	161.28
Dipole, Da:	2.94
IP(EA), eV:	-8.91(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,2-dimethyl-1-[[5-[(3Z)-3-[7-(4-methylpiperazin-1-yl)imidazo[4,5-c]pyridin-2-ylidene]-1,2-dihydropyrazolo[3,4-c]pyridin-5-yl]pyridin-3-yl]amino]propan-1-ol

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

C1=CC=C(C=C1)C2=CC=C(C=C2)C3=C4C5=CC=CC=C5C(C4=CC=C3)(C6=CC=CC=C6)C7=CC=NC=C7

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

C1=CC=C(C=C1)C2=CC=C(C=C2)C3=C4C5=CC=CC=C5C(C4=CC=C3)(C6=CC=CC=C6)C7=CC=NC=C7

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):