Geometry & MOs

Info

ID:

424710

PubChem CID:

135123677

Reduced:

O3N5C32H39 (1)

Stoich.:

A3B5C32D39 (1)

Weight, g/mol:

728.346838

ΔHf, kcal/mol:

-38.2

Dipole, Da:

3.17

IP(EA), eV:

 -8.85(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-N-[2-(2-aminoethoxy)pyrimidin-5-yl]-3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanamide

Drug info:

PubChemData

Smile

CC[C@@H]1CN(CC2=C(O1)C=CC=N2)CC3=C(C=CC(=C3)C(C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)C(=O)O)C

DOS

IR

Vibrations