Geometry & MOs

Info

ID:	424611
PubChem CID:	135123322
Reduced:	SF3N4O4C31H33 (1)
Stoich.:	AB3C4D4E31F33 (1)
Weight, g/mol:	616.233111
ΔH_f, kcal/mol:	-252.44
Dipole, Da:	6.88
IP(EA), eV:	-8.85(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-[[1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic 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(CC(=O)O)C3=CC(=C(C=C3)C)CN4C[C@H](CC5=C(S4(=O)=O)C=C(C=C5)C(F)(F)F)C)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(CC(=O)O)C3=CC(=C(C=C3)C)CN4C[C@H](CC5=C(S4(=O)=O)C=C(C=C5)C(F)(F)F)C)C)N=N1

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):