Geometry & MOs

Info

ID:

424624

PubChem CID:

135123363

Reduced:

SN4O5C29H38 (1)

Stoich.:

AB4C5D29E38 (1)

Weight, g/mol:

555.25154

ΔHf, kcal/mol:

-148.48

Dipole, Da:

10.63

IP(EA), eV:

 -9.24(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid

Drug info:

PubChemData

Smile

CC[C@@H]1CC2=CC=CC=C2S(=O)(=O)N(C1)CC3=C(C=CC(=C3)[C@H](C(C)(C)C(=O)O)OCC4=CN(N=N4)CC)C

DOS

IR

Vibrations