Molecule

ID:121172

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClN₂O₂
Molecular Mass
238.67024
Exact Mass
238.05090528
Charge
0
InChI
InChI=1S/C11H11ClN2O2/c1-14-9-6-7(12)2-3-8(9)13-10(14)4-5-11(15)16/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKey
XPWJLVHVDASFMS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1nc2c(n1C)cc(cc2)Cl
Isomeric Smiles
c1(n(c2c(n1)ccc(c2)Cl)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.0578175
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.56371516
LogD (pH = 7.4)
-0.9912691
Log P
0.80415833
Molar Refractivity
60.004
Polarizability
24.318508
Polar Surface Area
55.12
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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