Geometry & MOs

Info

ID:

424559

PubChem CID:

135123116

Reduced:

SN5O6C34H47 (1)

Stoich.:

AB5C6D34E47 (1)

Weight, g/mol:

554.256292

ΔHf, kcal/mol:

-146.46

Dipole, Da:

13.06

IP(EA), eV:

 -8.93(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid

Drug info:

PubChemData

Smile

CCCN1CCC(CC1)CN2C=C(N=N2)COC(C3=CC(=C(C=C3)C)CN4C[C@H](OC5=CC=CC=C5S4(=O)=O)C)C(C)(C)C(=O)O

DOS

IR

Vibrations