Geometry & MOs

Info

ID:

424629

PubChem CID:

135123392

Reduced:

O2N5C27H31 (1)

Stoich.:

A2B5C27D31 (1)

Weight, g/mol:

663.309055

ΔHf, kcal/mol:

9.17

Dipole, Da:

4.19

IP(EA), eV:

 -8.9(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[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]propanoic acid

Drug info:

PubChemData

Smile

CCN1C2=C(C(=C(C=C2)C(C3=CC(=C(C=C3)C)CO)C(C)(C)C(=O)NC4=CN=CC=C4)C)N=N1

DOS

IR

Vibrations