Geometry & MOs

Info

ID:	147102
PubChem CID:	53786755
Reduced:	SN3O3C26H38 (1)
Stoich.:	AB3C3D26E38 (1)
Weight, g/mol:	145.073893
ΔH_f, kcal/mol:	-135.15
Dipole, Da:	3.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.875571
Charge, e:	0

Chem-info

IUPAC name:

3-carbamoylpentanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(CSC(=O)C)C(=O)NC1CC2C=[N+](CCCCCCNC1=O)C3=CC=CC=C23

DOS

IR

Vibrations