Geometry & MOs

Info

ID:	232686
PubChem CID:	87576720
Reduced:	SN2O5C24H53 (1)
Stoich.:	AB2C5D24E53 (1)
Weight, g/mol:	175.099714
ΔH_f, kcal/mol:	-266.8
Dipole, Da:	14.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755195
Charge, e:	0

Chem-info

IUPAC name:

2-(aminomethyl)-3-prop-2-enylbenzaldehyde

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCC(C)(C)[NH2+]CCCS(=O)(=O)O.C[N+](C)(C)CC(=O)[O-]

DOS

IR

Vibrations