Geometry & MOs

Info

ID:

314051

PubChem CID:

126620102

Reduced:

ClS2N9O9C52H66 (1)

Stoich.:

AB2C9D9E52F66 (1)

Weight, g/mol:

405.99868

ΔHf, kcal/mol:

-267.82

Dipole, Da:

15.54

IP(EA), eV:

 -8.15(-1.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[5-(4-bromophenyl)-6,7-dimethyl-2-oxo-3,4-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetic acid

Drug info:

PubChemData

Smile

CC/C(=C\C(C)(NC=S)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)N2CC3=CC=CC=C3C2=O)O)/OCCOCCOCCOCCNC(=O)C[C@H]4C5=NN=C(N5C6=C(C(=C(S6)C)C)C(=N4)C7=CC=C(C=C7)Cl)C

DOS

IR

Vibrations