Geometry & MOs

Info

ID:	135613
PubChem CID:	51902148
Reduced:	ON3C22H34 (1)
Stoich.:	AB3C22D34 (1)
Weight, g/mol:	492.151923
ΔH_f, kcal/mol:	-14.65
Dipole, Da:	3.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755947
Charge, e:	-1

Chem-info

IUPAC name:

4-[(R)-[3-ethoxy-4-(3-nitrobenzoyl)oxyphenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1H-pyrazol-3-olate

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)NC(=C2C)CN3CC[NH+]([C@@H](C3)CCO)C4CCCC4

DOS

IR

Vibrations