Molecule

ID:41252

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆ClNO₂
Molecular Mass
207.61314
Exact Mass
207.00870612
Charge
0
InChI
InChI=1S/C10H6ClNO2/c11-9-3-1-7(2-4-9)5-8(6-12)10(13)14/h1-5H,(H,13,14)/b8-5+
InChIKey
MXCRRKYUQNHWLJ-VMPITWQZSA-N
Canonic Smiles
N#C/C(=C\c1ccc(cc1)Cl)/C(=O)O
Isomeric Smiles
c1c(ccc(c1)/C=C(/C(=O)O)\C#N)Cl
Calculated Properties
JChem
Acid pKa
2.1396296
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.58391035
LogD (pH = 7.4)
-0.9694843
Log P
2.5519896
Molar Refractivity
52.9183
Polarizability
19.787363
Polar Surface Area
61.09
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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