Geometry & MOs

Info

ID:	307220
PubChem CID:	125292573
Reduced:	NOC11H11 (1)
Stoich.:	ABC11D11 (1)
Weight, g/mol:	450.274324
ΔH_f, kcal/mol:	15.68
Dipole, Da:	5.13
IP(EA), eV:	-9.26(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5S)-2-[(3S)-4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethyl-1,3-dihydropyrazol-2-yl]-5,6-dimethyl-5H-pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1=CC2=NCC(=C2C=C1)C(=O)C

DOS

IR

Vibrations