Geometry & MOs

Info

ID:	449622
PubChem CID:	135300125
Reduced:	ClFON7C31H35 (1)
Stoich.:	ABCD7E31F35 (1)
Weight, g/mol:	494.196743
ΔH_f, kcal/mol:	-4.67
Dipole, Da:	6.27
IP(EA), eV:	-8.49(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-benzyl-5-[(3Z)-3-(4-pyridin-3-ylpyrrolo[2,3-c]pyridin-2-ylidene)-1,2-dihydropyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine

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

C[C@H](C1=CC=CC=C1F)NC2=C3C=C(C=CC3=NC=C2Cl)C4=CN=C(N=C4)N5CCN(CC5)C(C)CCNC(=O)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

C[C@H](C1=CC=CC=C1F)NC2=C3C=C(C=CC3=NC=C2Cl)C4=CN=C(N=C4)N5CCN(CC5)C(C)CCNC(=O)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):