Geometry & MOs

Info

ID:	290423
PubChem CID:	104490389
Reduced:	NSO3C14H17 (1)
Stoich.:	ABC3D14E17 (1)
Weight, g/mol:	273.172879
ΔH_f, kcal/mol:	-99.79
Dipole, Da:	7.43
IP(EA), eV:	-9.6(-1.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

CCC1CCN(C1)C(=O)C2=CC=C(S2)/C=C/C(=O)O

DOS

IR

Vibrations