Molecule

ID:64974

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆ClNO₂
Molecular Mass
207.61314
Exact Mass
207.00870612
Charge
0
InChI
InChI=1S/C10H6ClNO2/c11-9-7-2-1-3-8(10(13)14)6(7)4-5-12-9/h1-5H,(H,13,14)
InChIKey
KBTGRZFORDXMSV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc2c1ccnc2Cl
Isomeric Smiles
c1cc(c2c(c1)c(ncc2)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6604304
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.38961735
LogD (pH = 7.4)
-1.0942109
Log P
2.2268548
Molar Refractivity
53.4736
Polarizability
21.204313
Polar Surface Area
50.19
Rotatable Bonds
1
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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