Molecule

ID:41299

General Information
Structure
Molecular Formula
C₁₀H₆ClNO
Molecular Mass
191.61374
Exact Mass
191.0137915
Charge
0
InChI
InChI=1S/C10H6ClNO/c11-9-1-2-10-8(4-9)3-7(5-12)6-13-10/h1-4H,6H2
InChIKey
KHQQZPGTELLAOG-UHFFFAOYSA-N
Canonic Smiles
Clc1cc2C=C(COc2cc1)C#N
Isomeric Smiles
c12C=C(C#N)COc1ccc(c2)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4404316
LogD (pH = 7.4)
2.4404316
Log P
2.4404316
Molar Refractivity
51.1777
Polarizability
19.1825
Polar Surface Area
33.02
Rotatable Bonds
0
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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