Geometry & MOs

Info

ID:	28597
PubChem CID:	828520
Reduced:	ClNO3H16C17 (1)
Stoich.:	ABC3D16E17 (1)
Weight, g/mol:	205.085127
ΔH_f, kcal/mol:	-88.4
Dipole, Da:	5.3
IP(EA), eV:	-8.43(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-(benzotriazol-1-yl)butanoic acid

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)[C@@H](CC(=O)N2)C3=CC=CC=C3Cl)OC

DOS

IR

Vibrations