Geometry & MOs

Info

ID:	448156
PubChem CID:	135288889
Reduced:	FN6H25C33 (1)
Stoich.:	AB6C25D33 (1)
Weight, g/mol:	532.204531
ΔH_f, kcal/mol:	175.95
Dipole, Da:	8.82
IP(EA), eV:	-8.36(-1.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-cyclohexyl-N-[5-[(3Z)-3-(4-thiophen-2-ylpyrrolo[3,2-c]pyridin-2-ylidene)-1,2-dihydroindazol-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

C1=CC=C(C=C1)CNCC2=CC(=CN=C2)C3=CC\4=C(C=C3)NN/C4=C\5/C=C6C(=N5)C=CN=C6C7=CC=CC=C7F

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)CNCC2=CC(=CN=C2)C3=CC\4=C(C=C3)NN/C4=C\5/C=C6C(=N5)C=CN=C6C7=CC=CC=C7F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):