Molecule

ID:36076

General Information
Structure
Molecular Formula
C₁₁H₁₀ClNO
Molecular Mass
207.6562
Exact Mass
207.04509163
Charge
0
InChI
InChI=1S/C11H10ClNO/c1-7-2-3-8-9(11(14)5-12)6-13-10(8)4-7/h2-4,6,13H,5H2,1H3
InChIKey
XVEKDVUZMSRMAJ-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)c1c[nH]c2c1ccc(c2)C
Isomeric Smiles
c1(cc2c(cc1)c(c[nH]2)C(=O)CCl)C
Calculated Properties
JChem
Acid pKa
13.377572
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6804206
LogD (pH = 7.4)
2.6804202
Log P
2.6804206
Molar Refractivity
57.3417
Polarizability
22.85181
Polar Surface Area
32.86
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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