Geometry & MOs

Info

ID:	205349
PubChem CID:	80091156
Reduced:	ClN2O2C12H13 (1)
Stoich.:	AB2C2D12E13 (1)
Weight, g/mol:	238.050905
ΔH_f, kcal/mol:	-44.31
Dipole, Da:	4.49
IP(EA), eV:	-8.99(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]carbamate

Drug info:

PubChemData

Smile

CCOC(=O)NC1=CC(=C(C=C1)Cl)C#CCN

DOS

IR

Vibrations