Geometry & MOs

Info

ID:	444910
PubChem CID:	135263914
Reduced:	O3N6C26H28 (1)
Stoich.:	A3B6C26D28 (1)
Weight, g/mol:	240.027872
ΔH_f, kcal/mol:	-9.47
Dipole, Da:	4.23
IP(EA), eV:	-8.96(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-(benzenecarbonothioylsulfanyl)propanoate

Drug info:

PubChemData

Smile

CCN1C2=C(C(=C(C=C2)C(CC(=O)O)C3=CC4=C(CCN(C4)C(=O)C5=CN(N=C5)C)C=C3)C)N=N1

DOS

IR

Vibrations