Molecule

ID:30009

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃ClN₂O₂
Molecular Mass
240.68612
Exact Mass
240.06655535
Charge
0
InChI
InChI=1S/C11H12N2O2.ClH/c1-3-13-7(2)12-9-6-8(11(14)15)4-5-10(9)13;/h4-6H,3H2,1-2H3,(H,14,15);1H
InChIKey
VBUAFRGZJBEVHV-UHFFFAOYSA-N
Canonic Smiles
CCn1c(C)nc2c1ccc(c2)C(=O)O.Cl
Isomeric Smiles
n1c(n(c2c1cc(C(=O)O)cc2)CC)C.Cl
Calculated Properties
JChem
Acid pKa
2.3299732
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.043904528
LogD (pH = 7.4)
-0.9523769
Log P
0.0052916915
Molar Refractivity
56.3107
Polarizability
22.3332
Polar Surface Area
55.12
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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