Geometry & MOs

Info

ID:	174963
PubChem CID:	75839361
Reduced:	O2N6C16H23 (1)
Stoich.:	A2B6C16D23 (1)
Weight, g/mol:	319.124215
ΔH_f, kcal/mol:	27.03
Dipole, Da:	6.15
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753847
Charge, e:	0

Chem-info

IUPAC name:

2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)azaniumyl]methyl]benzoate

Drug info:

PubChemData

Smile

C1CC(OC1)CN(CC2=CC=CC=N2)C(=O)C3=CN(N=N3)CC[NH3+]

DOS

IR

Vibrations