Geometry & MOs

Info

ID:	340604
PubChem CID:	127262615
Reduced:	ClF2N3O5C24H26 (1)
Stoich.:	AB2C3D5E24F26 (1)
Weight, g/mol:	347.00362
ΔH_f, kcal/mol:	-259.71
Dipole, Da:	7.68
IP(EA), eV:	-9.45(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 4-bromo-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N[C@@H]1CN(CC12CC2)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)[C@H]5C[C@@H]5F)F

DOS

IR

Vibrations