Geometry & MOs

Info

ID:	213767
PubChem CID:	81064933
Reduced:	SN2O3C13H18 (1)
Stoich.:	AB2C3D13E18 (1)
Weight, g/mol:	313.03136
ΔH_f, kcal/mol:	-108.0
Dipole, Da:	4.72
IP(EA), eV:	-9.3(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(4-bromo-2-methylbenzoyl)amino]-3-methylbutanoic acid

Drug info:

PubChemData

Smile

CCC(CC(=O)O)CNC(=O)/C=C/C1=CSC(=N1)C

DOS

IR

Vibrations