Geometry & MOs

Info

ID:	160578
PubChem CID:	57389114
Reduced:	ClSO2N3C22H22 (1)
Stoich.:	ABC2D3E22F22 (1)
Weight, g/mol:	464.118608
ΔH_f, kcal/mol:	3.15
Dipole, Da:	4.5
IP(EA), eV:	-9.22(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R,6S)-3-(6-chloro-1,3-benzothiazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

Drug info:

PubChemData

Smile

CCNC(=O)C[C@@H]1C2=C(C(=NO2)C)C3=C(C(=C(S3)C)C)C(=N1)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations