Geometry & MOs

Info

ID:	322009
PubChem CID:	126668152
Reduced:	O11C16H30 (1)
Stoich.:	A11B16C30 (1)
Weight, g/mol:	522.306687
ΔH_f, kcal/mol:	-520.89
Dipole, Da:	3.89
IP(EA), eV:	-10.22(0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 4-[(2E,4Z)-5-(methylideneamino)-5-[(10-oxo-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl)amino]penta-2,4-dien-2-yl]piperazine-1-carboxylate

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)O[C@H]1C(C(C([C@@H](O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)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)O[C@H]1C(C(C([C@@H](O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):