Geometry & MOs

Info

ID:

424854

PubChem CID:

135124211

Reduced:

Cl2O2N3C21H23 (1)

Stoich.:

A2B2C3D21E23 (1)

Weight, g/mol:

738.367573

ΔHf, kcal/mol:

-32.69

Dipole, Da:

2.49

IP(EA), eV:

 -9.15(-0.61)

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-pyrrolidin-1-ylpyrimidine-5-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=CC2=C1N=NN2C)[C@H](C3=CC(=C(C=C3)Cl)CCl)C(C)(C)C(=O)OC

DOS

IR

Vibrations