Geometry & MOs

Info

ID:	133560
PubChem CID:	51550029
Reduced:	SN2C10H15 (1)
Stoich.:	AB2C10D15 (1)
Weight, g/mol:	408.155946
ΔH_f, kcal/mol:	8.57
Dipole, Da:	5.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758020
Charge, e:	-1

Chem-info

IUPAC name:

3-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-4-oxophthalazin-1-olate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)CSC(=[NH2+])N)C

DOS

IR

Vibrations