Geometry & MOs

Info

ID:	318348
PubChem CID:	126650610
Reduced:	O2F4N7H11C17 (1)
Stoich.:	A2B4C7D11E17 (1)
Weight, g/mol:	451.166269
ΔH_f, kcal/mol:	-109.19
Dipole, Da:	2.92
IP(EA), eV:	-9.6(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-[[2-[4-[(3-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]cyclopropyl]methanediol

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C(C2=NC=NN2)NC3=C(C=C(C=C3)C(=O)N=[N+]=[N-])F)OC(F)(F)F

DOS

IR

Vibrations