Geometry & MOs

Info

ID:	213843
PubChem CID:	81065474
Reduced:	IN2O4C11H13 (1)
Stoich.:	AB2C4D11E13 (1)
Weight, g/mol:	263.088161
ΔH_f, kcal/mol:	-69.87
Dipole, Da:	9.66
IP(EA), eV:	-9.46(-1.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid

Drug info:

PubChemData

Smile

CC(CC(=O)O)CNC1=C(C=C(C=C1)[N+](=O)[O-])I

DOS

IR

Vibrations