Molecule

ID:89196

General Information
Structure
Molecular Formula
C₁₀H₁₀ClNO₃
Molecular Mass
227.6443
Exact Mass
227.03492087
Charge
0
InChI
InChI=1S/C10H10ClNO3/c1-6(13)12-9-4-3-7(11)5-8(9)10(14)15-2/h3-5H,1-2H3,(H,12,13)
InChIKey
TVAAIYFBEWHVCV-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Cl)ccc1NC(=O)C
Isomeric Smiles
O=C(c1c(ccc(c1)Cl)NC(=O)C)OC
Calculated Properties
JChem
Acid pKa
12.528111
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4684777
LogD (pH = 7.4)
2.4684749
Log P
2.4684777
Molar Refractivity
57.7511
Polarizability
21.573883
Polar Surface Area
55.4
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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