Geometry & MOs

Info

ID:	213282
PubChem CID:	81063331
Reduced:	NO3C16H21 (1)
Stoich.:	AB3C16D21 (1)
Weight, g/mol:	281.108565
ΔH_f, kcal/mol:	-127.29
Dipole, Da:	3.55
IP(EA), eV:	-9.14(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-4-[[3-(methylsulfanylmethyl)benzoyl]amino]butanoic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)/C=C/C(=O)NCC(C)CC(=O)O)C

DOS

IR

Vibrations