Geometry & MOs

Info

ID:	373269
PubChem CID:	131312459
Reduced:	BN2O5C9H17 (1)
Stoich.:	AB2C5D9E17 (1)
Weight, g/mol:	250.996091
ΔH_f, kcal/mol:	-298.16
Dipole, Da:	9.05
IP(EA), eV:	-9.72(0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[5-chloro-4-hydroxy-2-(trifluoromethyl)phenyl]-2-hydroxyacetonitrile

Drug info:

PubChemData

Smile

B(C1CCCN1C(=O)[C@H](CCC(=O)O)N)(O)O

DOS

IR

Vibrations