Geometry & MOs

Info

ID:	335038
PubChem CID:	127253844
Reduced:	ClN4O7H23C26 (1)
Stoich.:	AB4C7D23E26 (1)
Weight, g/mol:	455.148121
ΔH_f, kcal/mol:	-141.31
Dipole, Da:	0.7
IP(EA), eV:	-8.78(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-acetyl-8-(6-methoxy-4-oxochromen-3-yl)-11-methyl-2,5,11-triazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),3(7),9,12,14-pentaen-6-one

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

C[C@@H]1CC2=C(C(N3C(=N2)N=CN3)C4=CC(=C(C=C4)O)OC)C(=O)[C@]15C(=O)C6=C(O5)C(=C(C=C6OC)OC)Cl

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

C[C@@H]1CC2=C(C(N3C(=N2)N=CN3)C4=CC(=C(C=C4)O)OC)C(=O)[C@]15C(=O)C6=C(O5)C(=C(C=C6OC)OC)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):