Geometry & MOs

Info

ID:

424911

PubChem CID:

135124417

Reduced:

SO3N5C31H39 (1)

Stoich.:

AB3C5D31E39 (1)

Weight, g/mol:

667.33046

ΔHf, kcal/mol:

-35.64

Dipole, Da:

10.83

IP(EA), eV:

 -8.87(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[3-[[(4S)-4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-pyridin-3-ylpropanamide

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(C=CC(=C3)C(C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)N)C

DOS

IR

Vibrations