Molecule

ID:39674

General Information
Structure
Molecular Formula
C₁₅H₁₀ClNO₂
Molecular Mass
271.6984
Exact Mass
271.04000625
Charge
0
InChI
InChI=1S/C15H10ClNO2/c1-10(18)11-5-7-12(8-6-11)19-15-4-2-3-14(16)13(15)9-17/h2-8H,1H3
InChIKey
HMYHNKPPAPFSQM-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(cccc1Cl)Oc1ccc(cc1)C(=O)C
Isomeric Smiles
c1(c(Oc2ccc(C(=O)C)cc2)cccc1Cl)C#N
Calculated Properties
JChem
Acid pKa
16.202562
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.4913213
LogD (pH = 7.4)
3.4913213
Log P
3.4913213
Molar Refractivity
73.228
Polarizability
28.109507
Polar Surface Area
50.09
Rotatable Bonds
3
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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