Geometry & MOs

Info

ID:	321524
PubChem CID:	126666518
Reduced:	F2O2N6H18C19 (1)
Stoich.:	A2B2C6D18E19 (1)
Weight, g/mol:	549.237604
ΔH_f, kcal/mol:	-57.13
Dipole, Da:	6.75
IP(EA), eV:	-8.92(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-benzyl-2-[(6E)-6-(2-ethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1,2-dihydropyrazolo[4,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide;formic acid

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[C@H]2[C@@H]1[C@H]([C@@H](C2)NC3=NC=NC4=NNC(=C43)C(=O)NCC5=C(C=CC(=C5)F)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

C1[C@H]2[C@@H]1[C@H]([C@@H](C2)NC3=NC=NC4=NNC(=C43)C(=O)NCC5=C(C=CC(=C5)F)F)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):