Geometry & MOs

Info

ID:

424881

PubChem CID:

135124301

Reduced:

SO4N7C34H39 (1)

Stoich.:

AB4C7D34E39 (1)

Weight, g/mol:

623.12019

ΔHf, kcal/mol:

-28.72

Dipole, Da:

8.89

IP(EA), eV:

 -8.78(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[3-[[(4S)-8-bromo-4-ethyl-1,1-dioxo-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]phenyl]-2-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylic acid

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(C2=C(O1)N=CC=C2)(O)O)CC3=C(C=CC(=C3)[C@H](CC(=O)NC4=CN=CC=C4)C5=C(C6=C(C=C5)N(N=N6)CC)C)C

DOS

IR

Vibrations