Geometry & MOs

Info

ID:	140878
PubChem CID:	52776188
Reduced:	O3N5C27H31 (1)
Stoich.:	A3B5C27D31 (1)
Weight, g/mol:	457.221521
ΔH_f, kcal/mol:	-12.59
Dipole, Da:	5.93
IP(EA), eV:	-8.85(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(1S)-2-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]-1-(4-methylphenyl)ethyl]-dimethylazanium

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)[C@H](CNC(=O)C2=CN=C3C(=C2)C=NN3CC4=C(C=C(C=C4)OC)OC)N(C)C

DOS

IR

Vibrations