Geometry & MOs

Info

ID:	177453
PubChem CID:	76186573
Reduced:	ClNO11C37H52 (1)
Stoich.:	ABC11D37E52 (1)
Weight, g/mol:	222.105608
ΔH_f, kcal/mol:	-507.93
Dipole, Da:	2.85
IP(EA), eV:	-9.71(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2-fluorophenyl)-hydroxymethyl]cyclohexan-1-one

Drug info:

PubChemData

Smile

CC(C)(C)C(=O)OCC1C(C(C(C(O1)NC(C2C=CC(=O)O2)C3=CC=C(C=C3)Cl)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C

DOS

IR

Vibrations