Geometry & MOs

Info

ID:

424704

PubChem CID:

135123668

Reduced:

SO5N7C34H45 (1)

Stoich.:

AB5C7D34E45 (1)

Weight, g/mol:

755.346504

ΔHf, kcal/mol:

-120.95

Dipole, Da:

6.41

IP(EA), eV:

 -8.51(-0.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(2-ethoxyethoxy)-N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]pyrimidine-5-carboxamide

Drug info:

PubChemData

Smile

CCC1CN(S(C2=C(O1)N=CC=C2)(O)O)CC3=C(C=CC(=C3)C(CC(=O)NCCC(=O)N(C)C)C4=C(C5=C(C=C4)N(N=N5)CC)C)C

DOS

IR

Vibrations