Geometry & MOs

Info

ID:	340976
PubChem CID:	127263411
Reduced:	BN2O2C17H21 (1)
Stoich.:	AB2C2D17E21 (1)
Weight, g/mol:	233.105193
ΔH_f, kcal/mol:	-104.59
Dipole, Da:	6.25
IP(EA), eV:	-9.59(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-(3-cyano-1-methoxypropyl)benzoate

Drug info:

PubChemData

Smile

B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C(CC#N)CC#N

DOS

IR

Vibrations