Geometry & MOs

Info

ID:	50045
PubChem CID:	11539000
Reduced:	OSN3C25H29 (1)
Stoich.:	ABC3D25E29 (1)
Weight, g/mol:	383.094916
ΔH_f, kcal/mol:	9.72
Dipole, Da:	4.13
IP(EA), eV:	-8.39(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4E)-2-chloro-4-[[5-(4-fluorophenyl)-1,3-dimethyl-2,4-dihydropyrazolo[4,3-d]pyrimidin-7-yl]imino]cyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

CN1C2CCC1CC(C2)N3C4=C(C=C(C=C4)C(=O)N5CCCC5)SC6=CC=CC=C63

DOS

IR

Vibrations