Molecule

ID:18154

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀ClNO₃
Molecular Mass
239.655
Exact Mass
239.03492087
Charge
0
InChI
InChI=1S/C11H10ClNO3/c1-6(12)11(15)7-2-3-9-8(4-7)13-10(14)5-16-9/h2-4,6H,5H2,1H3,(H,13,14)
InChIKey
PNVHGKHTYWDTJD-UHFFFAOYSA-N
Canonic Smiles
O=C1COc2c(N1)cc(cc2)C(=O)C(Cl)C
Isomeric Smiles
N1c2cc(C(=O)C(Cl)C)ccc2OCC1=O
Calculated Properties
JChem
Acid pKa
11.484916
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.418369
LogD (pH = 7.4)
1.4183356
Log P
1.4183695
Molar Refractivity
60.475
Polarizability
22.63798
Polar Surface Area
55.4
Rotatable Bonds
2
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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