Geometry & MOs

Info

ID:	307663
PubChem CID:	125307948
Reduced:	N2C5O7H8 (1)
Stoich.:	A2B5C7D8 (1)
Weight, g/mol:	378.03421
ΔH_f, kcal/mol:	-167.11
Dipole, Da:	0.88
IP(EA), eV:	-9.82(-1.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-2-(1,3-benzothiazol-2-yl)-3-(2-chloro-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)prop-2-enenitrile

Drug info:

PubChemData

Smile

C([C@@H]1[C@@H]([C@]([C@@](O1)(N=O)O)(N=O)O)O)O

DOS

IR

Vibrations