Geometry & MOs

Info

ID:	150059
PubChem CID:	53789744
Reduced:	PN6O8C16H25 (1)
Stoich.:	AB6C8D16E25 (1)
Weight, g/mol:	413.21147
ΔH_f, kcal/mol:	-357.76
Dipole, Da:	4.55
IP(EA), eV:	-9.64(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 7-fluoro-12-methyl-4-oxo-8-(3,4,5-trimethylpiperazin-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),10-pentaene-3-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[C@@H](C(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N

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@@H](C(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):