Geometry & MOs

Info

ID:	449511
PubChem CID:	135299180
Reduced:	NO3H23C25 (1)
Stoich.:	AB3C23D25 (1)
Weight, g/mol:	179.094629
ΔH_f, kcal/mol:	-71.13
Dipole, Da:	5.88
IP(EA), eV:	-8.78(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3-aminophenyl)-1-hydroxybutan-2-one

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)N)C5=C(C=CC(=C5)C(C)(C)C)C(=O)O3

DOS

IR

Vibrations