Molecule
ID:102018
General Information
Molecular Formula
C₉H₁₀ClNO₅
Molecular Mass
247.6324
Exact Mass
247.02475011
Charge
0
InChI
InChI=1S/C9H10ClNO5/c1-14-6-4(9(12)13)5(10)7(15-2)11-8(6)16-3/h1-3H3,(H,12,13)
InChIKey
OYXIUWKKALTRAS-UHFFFAOYSA-N
Canonic Smiles
COc1nc(OC)c(c(c1OC)C(=O)O)Cl
Isomeric Smiles
c1(c(nc(c(c1C(=O)O)OC)OC)OC)Cl
Calculated Properties
JChem
Acid pKa
4.136999
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.3546206
LogD (pH = 7.4)
-1.3422153
Log P
1.7331022
Molar Refractivity
55.9787
Polarizability
21.49663
Polar Surface Area
77.88
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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