Geometry & MOs

Info

ID:	424631
PubChem CID:	135123400
Reduced:	SO4N6C35H44 (1)
Stoich.:	AB4C6D35E44 (1)
Weight, g/mol:	646.330125
ΔH_f, kcal/mol:	-72.66
Dipole, Da:	3.71
IP(EA), eV:	-9.16(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)-N-pyridin-3-ylpentanamide

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

CCCN1C=C(N=N1)CCC(C2=CC(=C(C=C2)C)CN3C[C@H](OC4=CC=CC=C4S3(=O)=O)CC)C(C)(C)C(=O)NC5=CN=CC=C5

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

CCCN1C=C(N=N1)CCC(C2=CC(=C(C=C2)C)CN3C[C@H](OC4=CC=CC=C4S3(=O)=O)CC)C(C)(C)C(=O)NC5=CN=CC=C5

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):