Geometry & MOs

Info

ID:

424774

PubChem CID:

135123875

Reduced:

SO4N9C34H41 (1)

Stoich.:

AB4C9D34E41 (1)

Weight, g/mol:

671.300222

ΔHf, kcal/mol:

-19.65

Dipole, Da:

5.08

IP(EA), eV:

 -8.48(-0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-N-[2-(methylamino)pyrimidin-5-yl]propanamide

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)NC4=CN=C(N=C4)NC)C5=C(C6=C(C=C5)N(N=N6)CC)C)C

DOS

IR

Vibrations