Geometry & MOs

Info

ID:	424713
PubChem CID:	135123684
Reduced:	ClSO4N5C30H38 (1)
Stoich.:	ABC4D5E30F38 (1)
Weight, g/mol:	601.248954
ΔH_f, kcal/mol:	-92.74
Dipole, Da:	2.29
IP(EA), eV:	-9.39(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-chloro-3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-(1-cyclobutyltriazol-4-yl)-2,2-dimethylpentanamide

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(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(C=CC(=C3)[C@@H](CCC4=CN(N=N4)C5CCC5)C(C)(C)C(=O)N)Cl

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(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(C=CC(=C3)[C@@H](CCC4=CN(N=N4)C5CCC5)C(C)(C)C(=O)N)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):