Geometry & MOs

Info

ID:	416133
PubChem CID:	135089141
Reduced:	ClO2N3C14H16 (1)
Stoich.:	AB2C3D14E16 (1)
Weight, g/mol:	407.151288
ΔH_f, kcal/mol:	-28.14
Dipole, Da:	3.7
IP(EA), eV:	-8.6(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-chloro-1-methylpyrazol-3-yl)-(2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone

Drug info:

PubChemData

Smile

CC1=NC=C(C(=N1)NCC2=CC(=C(C=C2)OC)OC)Cl

DOS

IR

Vibrations