Geometry & MOs

Info

ID:	424949
PubChem CID:	135124547
Reduced:	SN4O4C27H32 (1)
Stoich.:	AB4C4D27E32 (1)
Weight, g/mol:	560.212713
ΔH_f, kcal/mol:	-72.41
Dipole, Da:	4.41
IP(EA), eV:	-8.85(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-[4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]-5-methylthiophen-2-yl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoic 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

CCN1C2=C(C(=C(C=C2)[C@@H](C3=NC(=C(S3)C)COCC4=CC=C(C=C4)OC)C(C)(C)C(=O)O)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

CCN1C2=C(C(=C(C=C2)[C@@H](C3=NC(=C(S3)C)COCC4=CC=C(C=C4)OC)C(C)(C)C(=O)O)C)N=N1

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):