Geometry & MOs

Info

ID:	173755
PubChem CID:	75679063
Reduced:	N3O4H20C21 (1)
Stoich.:	A3B4C20D21 (1)
Weight, g/mol:	377.210814
ΔH_f, kcal/mol:	-45.03
Dipole, Da:	20.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.012811
Charge, e:	1

Chem-info

IUPAC name:

[2-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)butanoylamino]-1-(4-methylphenyl)ethyl]-dimethylazanium

Drug info:

PubChemData

Smile

C1CN(CCN1C2CC(=O)N(C2=O)C3=CC=C(C=C3)C(=O)[O-])C4=CC=CC=C4

DOS

IR

Vibrations