Geometry & MOs

Info

ID:	311309
PubChem CID:	126590384
Reduced:	BrN3O5C32H44 (1)
Stoich.:	AB3C5D32E44 (1)
Weight, g/mol:	471.199191
ΔH_f, kcal/mol:	-215.67
Dipole, Da:	2.89
IP(EA), eV:	-8.44(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[3-fluoro-4-[(E)-1-[5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-3-(methylideneamino)thiophen-2-yl]prop-1-enoxy]phenyl]carbamate

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=C(C(=C(C(=N1)C)Br)N2CCC3(CC2)CCN(C3)C(=O)OCC4=CC=CC=C4)[C@@H](C(=O)OC(C)C)OC(C)(C)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

CC1=C(C(=C(C(=N1)C)Br)N2CCC3(CC2)CCN(C3)C(=O)OCC4=CC=CC=C4)[C@@H](C(=O)OC(C)C)OC(C)(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):