Geometry & MOs

Info

ID:	190163
PubChem CID:	77960131
Reduced:	NO3C22H31 (1)
Stoich.:	AB3C22D31 (1)
Weight, g/mol:	238.120509
ΔH_f, kcal/mol:	-64.86
Dipole, Da:	2.55
IP(EA), eV:	-9.74(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[3-hydroxy-4-(hydroxymethyl)phenyl]methyl]-3-methylbutanoic acid

Drug info:

PubChemData

Smile

CCC(COC)C1=CC(=O)C=CC12C=C2CC3(CCC(=O)C3(C)CC)N

DOS

IR

Vibrations