Molecule

ID:38035

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClNO₅
Molecular Mass
285.68038
Exact Mass
285.04040017
Charge
0
InChI
InChI=1S/C12H12ClNO5/c1-17-9-5-10(18-2)7(13)3-6(9)8-4-11(12(15)16)19-14-8/h3,5,11H,4H2,1-2H3,(H,15,16)
InChIKey
IDRVXUULWFWTEI-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)c(cc1C1=NOC(C1)C(=O)O)Cl
Isomeric Smiles
C1(=NOC(C1)C(=O)O)c1c(cc(c(c1)Cl)OC)OC
Calculated Properties
JChem
Acid pKa
3.09373
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.7463029
LogD (pH = 7.4)
-1.6529781
Log P
1.3127471
Molar Refractivity
66.4662
Polarizability
25.982395
Polar Surface Area
77.35
Rotatable Bonds
4
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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