Geometry & MOs

Info

ID:

424626

PubChem CID:

135123371

Reduced:

SN5O5C27H35 (1)

Stoich.:

AB5C5D27E35 (1)

Weight, g/mol:

721.314535

ΔHf, kcal/mol:

-137.96

Dipole, Da:

8.85

IP(EA), eV:

 -9.46(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]pentanedioic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations