Geometry & MOs

Info

ID:

424755

PubChem CID:

135123811

Reduced:

SO4N8C35H42 (1)

Stoich.:

AB4C8D35E42 (1)

Weight, g/mol:

640.263188

ΔHf, kcal/mol:

-38.44

Dipole, Da:

6.15

IP(EA), eV:

 -8.88(-1.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=C(O1)N=CC=C2)CC3=C(C=CC(=C3)C(C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)C(=O)NCC6=NC=CN6)C

DOS

IR

Vibrations