Geometry & MOs

Info

ID:	402610
PubChem CID:	135056559
Reduced:	BrNO2H18C19 (1)
Stoich.:	ABC2D18E19 (1)
Weight, g/mol:	220.109944
ΔH_f, kcal/mol:	-2.75
Dipole, Da:	6.45
IP(EA), eV:	-8.24(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S)-1-(4-methoxyphenyl)-4-methylpent-2-yne-1,4-diol

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2C=CC[C@@H]([C@H]2C3=CC=CC=C3Br)C=O

DOS

IR

Vibrations