Geometry & MOs

Info

ID:

425047

PubChem CID:

135124962

Reduced:

ClSO3H13C14 (1)

Stoich.:

ABC3D13E14 (1)

Weight, g/mol:

581.213047

ΔHf, kcal/mol:

-56.43

Dipole, Da:

4.45

IP(EA), eV:

 -8.74(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4R)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]thiophen-2-yl]propanoic acid

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)COCC2=C(SC(=C2)C=O)Cl

DOS

IR

Vibrations