Geometry & MOs

Info

ID:	189050
PubChem CID:	77809508
Reduced:	BrSO2N5C23H26 (1)
Stoich.:	ABC2D5E23F26 (1)
Weight, g/mol:	472.156912
ΔH_f, kcal/mol:	-0.9
Dipole, Da:	3.74
IP(EA), eV:	-8.88(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[5-amino-3-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

C1CCC(C(C1)C(=O)NC2(CC2)C#N)C(=O)N3CCN(CC3)C4=NC5=C(S4)C=C(C=C5)Br

DOS

IR

Vibrations