Geometry & MOs

Info

ID:	313950
PubChem CID:	126619167
Reduced:	ClN3O3H22C23 (1)
Stoich.:	AB3C3D22E23 (1)
Weight, g/mol:	513.199461
ΔH_f, kcal/mol:	-47.96
Dipole, Da:	3.1
IP(EA), eV:	-8.9(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[2-[4-[2-(4-chloro-2-fluorophenyl)-1-fluoroethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoate

Drug info:

PubChemData

Smile

C1CN(CC2=CN=C(N=C21)C3=CC=C(C=C3)OCC4=CC(=CC=C4)Cl)CCC(=O)O

DOS

IR

Vibrations