Molecule

ID:79358

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClNO₄
Molecular Mass
245.65958
Exact Mass
245.04548555
Charge
0
InChI
InChI=1S/C10H12ClNO4/c1-5-8(10(14)16-3)6(9(11)12-5)4-7(13)15-2/h12H,4H2,1-3H3
InChIKey
HYRGVAYMZCMMCF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1c(Cl)[nH]c(c1C(=O)OC)C
Isomeric Smiles
[nH]1c(c(c(c1Cl)CC(=O)OC)C(=O)OC)C
Calculated Properties
JChem
Acid pKa
9.465682
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3588246
LogD (pH = 7.4)
1.3556057
Log P
1.3588659
Molar Refractivity
58.8744
Polarizability
22.54765
Polar Surface Area
68.39
Rotatable Bonds
5
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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