Geometry & MOs

Info

ID:	427227
PubChem CID:	135156275
Reduced:	ClN2O2C15H23 (1)
Stoich.:	AB2C2D15E23 (1)
Weight, g/mol:	401.156184
ΔH_f, kcal/mol:	-112.38
Dipole, Da:	3.58
IP(EA), eV:	-9.4(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-(4-tert-butylphenyl)-4-cyclohexa-1,5-dien-1-yl-6-oxo-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile

Drug info:

PubChemData

Smile

CC1(CN(CCN1)CC2=CC=C(C=C2)C(=O)OC)C.Cl

DOS

IR

Vibrations