Geometry & MOs

Info

ID:

424917

PubChem CID:

135124448

Reduced:

ClSN2O3C9H13 (1)

Stoich.:

ABC2D3E9F13 (1)

Weight, g/mol:

690.223609

ΔHf, kcal/mol:

-105.77

Dipole, Da:

5.95

IP(EA), eV:

 -10.14(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(Z)-3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]phenyl]-N-pyridin-3-ylprop-2-enamide

Drug info:

PubChemData

Smile

CC[C@H](CNS(=O)(=O)C1=C(C=CN=C1)Cl)O

DOS

IR

Vibrations