Geometry & MOs

Info

ID:	449783
PubChem CID:	135301433
Reduced:	N2O2H16C17 (1)
Stoich.:	A2B2C16D17 (1)
Weight, g/mol:	509.230601
ΔH_f, kcal/mol:	-7.93
Dipole, Da:	2.87
IP(EA), eV:	-8.55(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 5-[5-amino-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]azocane-1-carboxylate

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)C3(CCO2)C4=CC=CC=C4C(=N3)N

DOS

IR

Vibrations