Geometry & MOs

Info

ID:

424924

PubChem CID:

135124459

Reduced:

SN5O6C30H37 (1)

Stoich.:

AB5C6D30E37 (1)

Weight, g/mol:

672.255246

ΔHf, kcal/mol:

-146.2

Dipole, Da:

7.63

IP(EA), eV:

 -8.71(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]-5-methylthiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-pyridin-3-ylpropanamide

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)O)C4=CC(=C5C(=C4C)N=NN5CC)OC)C

DOS

IR

Vibrations