Geometry & MOs

Info

ID:	213177
PubChem CID:	81063122
Reduced:	N2S2O5C12H24 (1)
Stoich.:	A2B2C5D12E24 (1)
Weight, g/mol:	246.100442
ΔH_f, kcal/mol:	-241.8
Dipole, Da:	2.66
IP(EA), eV:	-8.34(0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(3-cyanobenzoyl)amino]-3-methylbutanoic acid

Drug info:

PubChemData

Smile

CCS(=O)(=O)NC(CCSC)C(=O)NCC(C)CC(=O)O

DOS

IR

Vibrations