Molecule

ID:68481

General Information
Structure
Molecular Formula
C₁₀H₁₀ClNO₄
Molecular Mass
243.6437
Exact Mass
243.02983549
Charge
0
InChI
InChI=1S/C10H10ClNO4/c1-5(13)12-8-4-9(14)6(3-7(8)11)10(15)16-2/h3-4,14H,1-2H3,(H,12,13)
InChIKey
LNWKABRRGNSRPQ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Cl)c(cc1O)NC(=O)C
Isomeric Smiles
C(=O)(c1c(cc(c(c1)Cl)NC(=O)C)O)OC
Calculated Properties
JChem
Acid pKa
8.959194
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.164763
LogD (pH = 7.4)
2.153191
Log P
2.1649125
Molar Refractivity
59.732
Polarizability
22.252436
Polar Surface Area
75.63
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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