Geometry & MOs

Info

ID:	198472
PubChem CID:	79105091
Reduced:	SN3C14H21 (1)
Stoich.:	AB3C14D21 (1)
Weight, g/mol:	240.126263
ΔH_f, kcal/mol:	45.46
Dipole, Da:	0.65
IP(EA), eV:	-8.7(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[3-(1-hydroxypropyl)pyrrol-1-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

CCCNC(CC)C1=CN(C=C1)CC2=CSC=N2

DOS

IR

Vibrations