Geometry & MOs

Info

ID:	424647
PubChem CID:	135123477
Reduced:	SO4N6C38H44 (1)
Stoich.:	AB4C6D38E44 (1)
Weight, g/mol:	682.330125
ΔH_f, kcal/mol:	-46.04
Dipole, Da:	8.69
IP(EA), eV:	-9.04(-0.62)
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-3-(4-methyl-1-propylbenzotriazol-5-yl)-N-pyridin-3-ylpropanamide

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

CCCN1C2=C(C(=C(C=C2)C(C3=CC(=C(C=C3)C)CN4C[C@H](OC5=CC=CC=C5S4(=O)=O)CC)C(C)(C)C(=O)NC6=CN=CC=C6)C)N=N1

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

CCCN1C2=C(C(=C(C=C2)C(C3=CC(=C(C=C3)C)CN4C[C@H](OC5=CC=CC=C5S4(=O)=O)CC)C(C)(C)C(=O)NC6=CN=CC=C6)C)N=N1

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):