Geometry & MOs

Info

ID:

424902

PubChem CID:

135124376

Reduced:

S2O4N5C26H35 (1)

Stoich.:

A2B4C5D26E35 (1)

Weight, g/mol:

606.287592

ΔHf, kcal/mol:

-111.0

Dipole, Da:

6.61

IP(EA), eV:

 -9.09(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[3-[[(4R)-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1lambda4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-7-methoxy-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid

Drug info:

PubChemData

Smile

CCN1C=C(N=N1)CC[C@H](C2=CC(=C(S2)C)CN3C[C@H](CC4=C(S3(=O)=O)C=CC=N4)C)C(C)(C)C(=O)O

DOS

IR

Vibrations