Molecule

ID:74076

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClNO₃
Molecular Mass
213.61772
Exact Mass
213.0192708
Charge
0
InChI
InChI=1S/C9H8ClNO3/c10-8(9(11)12)5-1-2-6-7(3-5)14-4-13-6/h1-3,8H,4H2,(H2,11,12)
InChIKey
XZWISBHMAMTRHK-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C(c1ccc2c(c1)OCO2)Cl
Isomeric Smiles
O1c2cc(ccc2OC1)C(Cl)C(=O)N
Calculated Properties
JChem
Acid pKa
12.783095
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0667183
LogD (pH = 7.4)
1.06672
Log P
1.0667183
Molar Refractivity
49.3439
Polarizability
19.610237
Polar Surface Area
61.55
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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