Geometry & MOs

Info

ID:	160522
PubChem CID:	57309870
Reduced:	SN2C5H11 (1)
Stoich.:	AB2C5D11 (1)
Weight, g/mol:	418.12559
ΔH_f, kcal/mol:	33.4
Dipole, Da:	7.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.763616
Charge, e:	0

Chem-info

IUPAC name:

2-bromo-3-methyl-5-[4-(5-pentylpyrimidin-2-yl)phenyl]pentanoic acid

Drug info:

PubChemData

Smile

C[N+]1(CNCC1=S)C

DOS

IR

Vibrations