Geometry & MOs

Info

ID:	271797
PubChem CID:	103692551
Reduced:	BrNSO3C13H16 (1)
Stoich.:	ABCD3E13F16 (1)
Weight, g/mol:	337.134779
ΔH_f, kcal/mol:	-116.51
Dipole, Da:	3.23
IP(EA), eV:	-9.84(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(2-cyclopropylethylsulfanyl)-2-(phenylmethoxycarbonylamino)butanoic acid

Drug info:

PubChemData

Smile

CC1CS(=O)(=O)CCN1C(=O)C2=C(C=CC(=C2)Br)C

DOS

IR

Vibrations