Geometry & MOs

Info

ID:	424562
PubChem CID:	135123127
Reduced:	O4N5C28H37 (1)
Stoich.:	A4B5C28D37 (1)
Weight, g/mol:	739.267584
ΔH_f, kcal/mol:	-94.65
Dipole, Da:	0.73
IP(EA), eV:	-9.01(-0.28)
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-3-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

CC[C@@H]1CN(CC2=C(O1)C=CC=N2)CC3=C(C=CC(=C3)C(C(C)(C)C(=O)O)OCC4=CN(N=N4)CC)C

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@@H]1CN(CC2=C(O1)C=CC=N2)CC3=C(C=CC(=C3)C(C(C)(C)C(=O)O)OCC4=CN(N=N4)CC)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):