Geometry & MOs

Info

ID:

424815

PubChem CID:

135124050

Reduced:

N3O4C23H29 (1)

Stoich.:

A3B4C23D29 (1)

Weight, g/mol:

599.18141

ΔHf, kcal/mol:

-111.08

Dipole, Da:

2.5

IP(EA), eV:

 -8.48(-0.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-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

CCN1C2=C(C=C(C(=C2N=N1)C)C(C3=CC(=C(C=C3)C)CO)C(C)(C)C(=O)O)OC

DOS

IR

Vibrations