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2D Structure
Also known as:
Molecular Formula
C13H10FNO
Molecular Weight
215.22  g/mol
InChI Key
QVDWVRKNMDWNRU-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-[(4-fluoroanilino)methylidene]cyclohexa-2,5-dien-1-one
2.1.2 InChI
InChI=1S/C13H10FNO/c14-11-3-5-12(6-4-11)15-9-10-1-7-13(16)8-2-10/h1-9,15H
2.1.3 InChI Key
QVDWVRKNMDWNRU-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=O)C=CC1=CNC2=CC=C(C=C2)F
2.1.5 Isomeric SMILES
C1=CC(=O)C=CC1=CNC2=CC=C(C=C2)F
2.2 Create Date
2005-07-08
3 Chemical and Physical Properties
Molecular Weight 215.22 g/mol
Molecular Formula C13H10FNO
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass215.074642105 g/mol
Monoisotopic Mass215.074642105 g/mol
Topological Polar Surface Area29.1 A^2
Heavy Atom Count16
Formal Charge0
Complexity331
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1