Molecule

ID:63516

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀ClNO₂
Molecular Mass
199.6342
Exact Mass
199.04000625
Charge
0
InChI
InChI=1S/C9H10ClNO2/c1-2-13-8(12)6-7-4-3-5-11-9(7)10/h3-5H,2,6H2,1H3
InChIKey
BOAKAIDVPSXXTO-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Cc1cccnc1Cl
Isomeric Smiles
c1cnc(c(CC(=O)OCC)c1)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7202338
LogD (pH = 7.4)
1.7202454
Log P
1.7202456
Molar Refractivity
50.5925
Polarizability
19.532219
Polar Surface Area
39.19
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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