Molecule

ID:43750

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀ClNO₂
Molecular Mass
199.6342
Exact Mass
199.04000625
Charge
0
InChI
InChI=1S/C9H10ClNO2/c10-6-1-2-9-8(3-6)11-4-7(5-12)13-9/h1-3,7,11-12H,4-5H2
InChIKey
LFQRSXFICPKVRS-UHFFFAOYSA-N
Canonic Smiles
OCC1CNc2c(O1)ccc(c2)Cl
Isomeric Smiles
N1c2c(OC(C1)CO)ccc(c2)Cl
Calculated Properties
JChem
Acid pKa
14.617465
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0819525
LogD (pH = 7.4)
1.0904284
Log P
1.0905374
Molar Refractivity
51.5133
Polarizability
19.465204
Polar Surface Area
41.49
Rotatable Bonds
1
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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