Geometry & MOs

Info

ID:	319910
PubChem CID:	126657555
Reduced:	ON9H23C26 (1)
Stoich.:	AB9C23D26 (1)
Weight, g/mol:	495.18413
ΔH_f, kcal/mol:	190.17
Dipole, Da:	8.33
IP(EA), eV:	-8.56(-2.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[5-[(3E)-3-(4-thiophen-2-ylbenzimidazol-2-ylidene)-1,2-dihydropyrazolo[3,4-b]pyridin-5-yl]pyridin-3-yl]amino]pentan-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

CCC(=O)N/C(=C/C=C(\C)/C1=CC\2=C(NN/C2=C/3\N=C4C=NC=C(C4=N3)C5=CC=CC=N5)N=C1)/N=C

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

CCC(=O)N/C(=C/C=C(\C)/C1=CC\2=C(NN/C2=C/3\N=C4C=NC=C(C4=N3)C5=CC=CC=N5)N=C1)/N=C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):