Geometry & MOs

Info

ID:	449262
PubChem CID:	135297229
Reduced:	FN7H26C33 (1)
Stoich.:	AB7C26D33 (1)
Weight, g/mol:	539.204528
ΔH_f, kcal/mol:	179.99
Dipole, Da:	3.99
IP(EA), eV:	-8.8(-2.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3Z)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-3-[4-(3-fluoro-5-methylphenyl)pyrrolo[2,3-c]pyridin-2-ylidene]-1,2-dihydropyrazolo[3,4-c]pyridine

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

CC1=CC(=CC(=C1)F)C2=CN=CC3=N/C(=C\4/C5=CC(=NC=C5NN4)C6=CN=CC(=C6)CNCC7=CC=CC=C7)/C=C23

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

CC1=CC(=CC(=C1)F)C2=CN=CC3=N/C(=C\4/C5=CC(=NC=C5NN4)C6=CN=CC(=C6)CNCC7=CC=CC=C7)/C=C23

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):