Geometry & MOs

Info

ID:

424747

PubChem CID:

135123787

Reduced:

S2O6N7C37H43 (1)

Stoich.:

A2B6C7D37E43 (1)

Weight, g/mol:

705.283235

ΔHf, kcal/mol:

-110.37

Dipole, Da:

2.9

IP(EA), eV:

 -9.29(-1.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]butanedioic acid

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(C=CC(=C3)[C@@H](C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)NC(=O)C6=CN=C(N=C6)S(=O)(=O)C)C

DOS

IR

Vibrations