Geometry & MOs

Info

ID:	439302
PubChem CID:	135229070
Reduced:	FNO3C20H22 (1)
Stoich.:	ABC3D20E22 (1)
Weight, g/mol:	655.358114
ΔH_f, kcal/mol:	-62.86
Dipole, Da:	2.36
IP(EA), eV:	-8.28(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[4-[3-(2-oxo-3-phenylmethoxypyridin-1-yl)propanoyl]piperazin-1-yl]pentan-2-yl]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

CC(C)(C(=C)/C=C\1/C=CC(=C/C1=N\OC)OCC2=CC=C(C=C2)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

CC(C)(C(=C)/C=C\1/C=CC(=C/C1=N\OC)OCC2=CC=C(C=C2)F)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):