Geometry & MOs

Info

ID:

424719

PubChem CID:

135123704

Reduced:

SN5O7C35H48 (1)

Stoich.:

AB5C7D35E48 (1)

Weight, g/mol:

642.278838

ΔHf, kcal/mol:

-177.52

Dipole, Da:

11.37

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.751049

Charge, e:

 0

Chem-info

IUPAC name:

3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1lambda4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-N-pyridin-3-ylpropanamide

Drug info:

PubChemData

Smile

C[C@H]1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(C=CC(=C3)C(C(C)(C)C(=O)O)OCC4=CN(N=N4)CC5CC[N+]6(CC5)CCOCC6)C

DOS

IR

Vibrations