Geometry & MOs

Info

ID:	166020
PubChem CID:	74627169
Reduced:	OCl2N2S2C13H15 (1)
Stoich.:	AB2C2D2E13F15 (1)
Weight, g/mol:	371.154172
ΔH_f, kcal/mol:	21.67
Dipole, Da:	6.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.978462
Charge, e:	1

Chem-info

IUPAC name:

dimethyl-[2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-1-thiophen-3-ylethyl]azanium

Drug info:

PubChemData

Smile

C[NH+](C)C(CNC(=O)C1=C(SC(=C1)Cl)Cl)C2=CSC=C2

DOS

IR

Vibrations