Geometry & MOs

Info

ID:	448017
PubChem CID:	135287623
Reduced:	F2O2N5C25H25 (1)
Stoich.:	A2B2C5D25E25 (1)
Weight, g/mol:	510.260406
ΔH_f, kcal/mol:	-67.02
Dipole, Da:	7.81
IP(EA), eV:	-9.85(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(dimethylamino)-N-[5-[(3E)-3-[4-(4-methylpiperazin-1-yl)pyrrolo[2,3-c]pyridin-2-ylidene]-1,2-dihydropyrazolo[3,4-b]pyridin-5-yl]pyridin-3-yl]acetamide

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](CNC(=O)C1=CN=CC(=N1)[C@@]23CC[C@@H](C2(C)C)C4=CC(=NN=C34)C5=C(C=CC=C5F)F)O

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](CNC(=O)C1=CN=CC(=N1)[C@@]23CC[C@@H](C2(C)C)C4=CC(=NN=C34)C5=C(C=CC=C5F)F)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):