Geometry & MOs

Info

ID:	424526
PubChem CID:	135123001
Reduced:	O3N5H15C19 (1)
Stoich.:	A3B5C15D19 (1)
Weight, g/mol:	739.267584
ΔH_f, kcal/mol:	63.89
Dipole, Da:	3.61
IP(EA), eV:	-9.55(-1.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[3-[[4-[[3-methoxy-2,2-dimethyl-1-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-oxopropoxy]methyl]triazol-1-yl]methyl]phenyl]pyridine-2-carboxylic acid

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

C1CC2(C1)C3=C(C(=CC(=C3)C4=NC=NN4C5=CC=CC=C5)[N+](=O)[O-])NC2=O

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

C1CC2(C1)C3=C(C(=CC(=C3)C4=NC=NN4C5=CC=CC=C5)[N+](=O)[O-])NC2=O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):