Geometry & MOs

Info

ID:	187211
PubChem CID:	77544775
Reduced:	F3N3C19H22 (1)
Stoich.:	A3B3C19D22 (1)
Weight, g/mol:	429.172228
ΔH_f, kcal/mol:	-108.35
Dipole, Da:	7.35
IP(EA), eV:	-8.34(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[7-[(4,6-dimethyl-2,1-benzothiazol-3-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl]butanoic acid

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NCC2CNNC2C3=CC=C(C=C3)C(F)(F)F)C

DOS

IR

Vibrations