Geometry & MOs

Info

ID:	307371
PubChem CID:	125299708
Reduced:	O3N4C32H32 (1)
Stoich.:	A3B4C32D32 (1)
Weight, g/mol:	445.163771
ΔH_f, kcal/mol:	-21.18
Dipole, Da:	4.79
IP(EA), eV:	-9.04(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,11S,12R,16R)-14-(1,3-benzodioxol-5-yl)-11-(2,2-dimethylpropanoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

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)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]2CC3=C4C=CC=CC4=N[C@@H]3[C@@H]5N2C(=O)C6=CC=CC=C56

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)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]2CC3=C4C=CC=CC4=N[C@@H]3[C@@H]5N2C(=O)C6=CC=CC=C56

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):