Molecule

ID:35190

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀ClNO₂
Molecular Mass
199.6342
Exact Mass
199.04000625
Charge
0
InChI
InChI=1S/C9H10ClNO2/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)
InChIKey
NXXFYRJVRISCCP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1ccccc1Cl)N
Isomeric Smiles
C(C(c1c(Cl)cccc1)N)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4232302
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.78768903
LogD (pH = 7.4)
-0.7874173
Log P
-0.78571045
Molar Refractivity
49.7904
Polarizability
19.784504
Polar Surface Area
63.32
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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