Geometry & MOs

Info

ID:	83643
PubChem CID:	49859567
Reduced:	ClSP3N7O17C25H39 (1)
Stoich.:	ABC3D7E17F25G39 (1)
Weight, g/mol:	275.072848
ΔH_f, kcal/mol:	-884.38
Dipole, Da:	9.28
IP(EA), eV:	-8.91(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-azaniumyl-3-[cyano(1H-indol-3-yl)methyl]sulfanylpropanoate

Drug info:

PubChemData

Smile

CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CCl)O

DOS

IR

Vibrations