Geometry & MOs

Info

ID:	125237
PubChem CID:	50916300
Reduced:	NO7C38H61 (1)
Stoich.:	AB7C38D61 (1)
Weight, g/mol:	343.142842
ΔH_f, kcal/mol:	-375.74
Dipole, Da:	5.52
IP(EA), eV:	-9.29(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1-cyclohexylhept-2-ynylsulfanyl)-1,3-benzothiazole

Drug info:

PubChemData

Smile

CC(C)C1=C2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC1=O)C(=O)OCCN(CCO)CCO)C)C)(C)C)OC(=O)C)C

DOS

IR

Vibrations