Geometry & MOs

Info

ID:

424697

PubChem CID:

135123651

Reduced:

S2N6O6C33H40 (1)

Stoich.:

A2B6C6D33E40 (1)

Weight, g/mol:

754.362488

ΔHf, kcal/mol:

-152.16

Dipole, Da:

8.08

IP(EA), eV:

 -9.27(-1.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-morpholin-4-ylpyrimidine-5-carboxamide

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=C(O1)N=CC=C2)CC3=C(C=CC(=C3)[C@H](CC(=O)NC4CCS(=O)(=O)C4)C5=C(C6=C(C=C5)N(N=N6)CC)C)C

DOS

IR

Vibrations