Molecule

ID:83604

General Information
Structure
Molecular Formula
C₁₅H₁₁ClO₃
Molecular Mass
274.69904
Exact Mass
274.03967189
Charge
0
InChI
InChI=1S/C15H11ClO3/c1-2-15(16)13(18)9-5-3-4-8-6-7-10(17)12(11(8)9)14(15)19/h3-7,17H,2H2,1H3
InChIKey
PKGLTOJDTPSMHI-UHFFFAOYSA-N
Canonic Smiles
CCC1(Cl)C(=O)c2cccc3c2c(C1=O)c(O)cc3
Isomeric Smiles
O=C1C(C(=O)c2c3c1c(ccc3ccc2)O)(Cl)CC
Calculated Properties
JChem
Acid pKa
9.169398
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.134656
LogD (pH = 7.4)
4.1274815
Log P
4.134748
Molar Refractivity
72.6216
Polarizability
28.843855
Polar Surface Area
54.37
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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