Geometry & MOs

Info

ID:	13897
PubChem CID:	399683
Reduced:	SN3O7C30H35 (1)
Stoich.:	AB3C7D30E35 (1)
Weight, g/mol:	581.219572
ΔH_f, kcal/mol:	-169.09
Dipole, Da:	2.2
IP(EA), eV:	-8.64(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

11-ethyl-8-(3,4,5-trimethoxyphenyl)-13-[(3,4,5-trimethoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-dien-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

CCN1CC(=CC2=CC(=C(C(=C2)OC)OC)OC)C3=C(C1)C(N4C(=O)CSC4=N3)C5=CC(=C(C(=C5)OC)OC)OC

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

CCN1CC(=CC2=CC(=C(C(=C2)OC)OC)OC)C3=C(C1)C(N4C(=O)CSC4=N3)C5=CC(=C(C(=C5)OC)OC)OC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):