Geometry & MOs

Info

ID:

424812

PubChem CID:

135124026

Reduced:

ClSO4N5C30H34 (1)

Stoich.:

ABC4D5E30F34 (1)

Weight, g/mol:

618.278838

ΔHf, kcal/mol:

-73.66

Dipole, Da:

6.96

IP(EA), eV:

 -8.88(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(Z)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-N-[2-(methylamino)ethyl]prop-2-enamide

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(C=CC(=C3)[C@@H](C4=C(C5=C(C=C4)N(N=N5)C)C)C(C)(C)C(=O)N)Cl

DOS

IR

Vibrations