Geometry & MOs

Info

ID:	424623
PubChem CID:	135123361
Reduced:	SN4O5C28H36 (1)
Stoich.:	AB4C5D28E36 (1)
Weight, g/mol:	554.256292
ΔH_f, kcal/mol:	-140.71
Dipole, Da:	4.95
IP(EA), eV:	-9.54(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic 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

CCN1C=C(N=N1)CO[C@H](C2=CC(=C(C=C2)C)CN3C[C@@H](CC4=CC=CC=C4S3(=O)=O)C)C(C)(C)C(=O)O

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

CCN1C=C(N=N1)CO[C@H](C2=CC(=C(C=C2)C)CN3C[C@@H](CC4=CC=CC=C4S3(=O)=O)C)C(C)(C)C(=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):