Geometry & MOs

Info

ID:	135614
PubChem CID:	51902556
Reduced:	N5O7H22C24 (1)
Stoich.:	A5B7C22D24 (1)
Weight, g/mol:	371.281087
ΔH_f, kcal/mol:	-73.53
Dipole, Da:	6.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.853742
Charge, e:	1

Chem-info

IUPAC name:

2-[(2R)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(2-methylphenyl)methyl]piperazin-4-ium-2-yl]ethanol

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)[C@@H](C2=C(NNC2=O)C)C3=C(NN=C3[O-])C)OC(=O)C4=CC(=CC=C4)[N+](=O)[O-]

DOS

IR

Vibrations