Geometry & MOs

Info

ID:	231804
PubChem CID:	87574688
Reduced:	SN2O9C16H18 (1)
Stoich.:	AB2C9D16E18 (1)
Weight, g/mol:	487.21543
ΔH_f, kcal/mol:	-350.1
Dipole, Da:	6.6
IP(EA), eV:	-10.71(-1.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-[4-[4-[6-amino-5-(1,3-benzothiazol-2-yl)pyridin-3-yl]pyrazol-1-yl]piperidin-1-yl]pyrrolidin-1-yl]acetaldehyde

Drug info:

PubChemData

Smile

COC(=O)C1(CCC(CC1)N2C(=O)C=CC2=O)N3C(=O)CC(C3=O)S(=O)(=O)O

DOS

IR

Vibrations