Geometry & MOs

Info

ID:	402618
PubChem CID:	135056593
Reduced:	SN3O3C7H11 (1)
Stoich.:	AB3C3D7E11 (1)
Weight, g/mol:	206.094294
ΔH_f, kcal/mol:	-64.7
Dipole, Da:	4.48
IP(EA), eV:	-10.68(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[(E)-4-hydroxybut-1-enyl]benzoate

Drug info:

PubChemData

Smile

CC12CN=NC1(C(=NS2(=O)=O)OC)C

DOS

IR

Vibrations