Geometry & MOs

Info

ID:	67798
PubChem CID:	46507187
Reduced:	SO2N5C19H23 (1)
Stoich.:	AB2C5D19E23 (1)
Weight, g/mol:	334.99055
ΔH_f, kcal/mol:	-29.85
Dipole, Da:	3.64
IP(EA), eV:	-8.88(-1.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanoic acid

Drug info:

PubChemData

Smile

CC(C)CN1C(=O)C2=C(C=C(C=C2)C(=O)NC3CCCC3)N4C1=NNC4=S

DOS

IR

Vibrations