Geometry & MOs

Info

ID:	372714
PubChem CID:	131303116
Reduced:	ClN3C12H14 (1)
Stoich.:	AB3C12D14 (1)
Weight, g/mol:	285.98407
ΔH_f, kcal/mol:	38.91
Dipole, Da:	3.37
IP(EA), eV:	-8.25(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1-bromo-2-oxopropyl)-4-(hydroxymethyl)benzoic acid

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)Cl)N2C=C(N=C2NC)C

DOS

IR

Vibrations