Geometry & MOs

Info

ID:

227859

PubChem CID:

87562732

Reduced:

BrO4N10C72H81 (1)

Stoich.:

AB4C10D72E81 (1)

Weight, g/mol:

400.120526

ΔHf, kcal/mol:

34.3

Dipole, Da:

5.58

IP(EA), eV:

 -8.73(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[6-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridin-3-yl]-1,3-benzothiazol-2-yl]carbamic acid

Drug info:

PubChemData

Smile

CN1[C@@H](CCN(C(=O)[C@@H]1CCCN)CC(C2=CC=CC=C2)C3=CC=CC=C3)CNC(=O)C4=CC5=C(C=C4)C=C(C=C5)Br.C1CN(C(=O)[C@@H](N[C@@H]1CNC(=O)C2=CC=C(C=C2)C3=CC=CC=C3)CCCN=C(N)N)CC(C4=CC=CC=C4)C5=CC=CC=C5

DOS

IR

Vibrations