Geometry & MOs

Info

ID:	128000
PubChem CID:	51026130
Reduced:	ClN2O4C21H22 (1)
Stoich.:	AB2C4D21E22 (1)
Weight, g/mol:	660.304681
ΔH_f, kcal/mol:	-97.37
Dipole, Da:	1.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.107142
Charge, e:	0

Chem-info

IUPAC name:

propan-2-yl (1S,9S,12E)-11-benzyl-3,4,6-trimethoxy-5-methyl-10-oxo-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-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

C1CCN(CC1)C(=O)C2=C(C=C(C=C2)NC(=O)[C@@H]3[C@@H]4C[C@H]([C@@H]3C(=O)[O-])C=C4)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

C1CCN(CC1)C(=O)C2=C(C=C(C=C2)NC(=O)[C@@H]3[C@@H]4C[C@H]([C@@H]3C(=O)[O-])C=C4)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):