Molecule

ID:77172

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)
InChIKey
MXCRRKYUQNHWLJ-UHFFFAOYSA-N
Canonic Smiles
N#C/C(=C/c1ccc(cc1)Cl)/C(=O)O
Isomeric Smiles
Clc1ccc(cc1)/C=C(/C#N)\C(=O)O
Calculated Properties
JChem
Acid pKa
2.3396297
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.45411482
LogD (pH = 7.4)
-0.96487623
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
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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