Molecule

ID:121095

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClNO₃
Molecular Mass
253.68158
Exact Mass
253.05057093
Charge
0
InChI
InChI=1S/C12H12ClNO3/c1-17-5-4-14-7-10(12(15)16)9-6-8(13)2-3-11(9)14/h2-3,6-7H,4-5H2,1H3,(H,15,16)
InChIKey
WBDSKCURKQNBKQ-UHFFFAOYSA-N
Canonic Smiles
COCCn1cc(c2c1ccc(c2)Cl)C(=O)O
Isomeric Smiles
c1(c2c(n(c1)CCOC)ccc(c2)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5163963
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5344302
LogD (pH = 7.4)
-0.86008775
Log P
2.510336
Molar Refractivity
65.1457
Polarizability
25.879625
Polar Surface Area
51.46
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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