Molecule

ID:31977

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClN₂O₂
Molecular Mass
252.69682
Exact Mass
252.06655535
Charge
0
InChI
InChI=1S/C12H13ClN2O2/c1-15-10(6-3-7-11(16)17)14-9-5-2-4-8(13)12(9)15/h2,4-5H,3,6-7H2,1H3,(H,16,17)
InChIKey
KRNOTXBTUQDLMA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1nc2c(n1C)c(Cl)ccc2
Isomeric Smiles
n1c(n(c2c1cccc2Cl)C)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.1998267
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1291901
LogD (pH = 7.4)
-0.47019863
Log P
1.3751878
Molar Refractivity
64.605
Polarizability
26.174387
Polar Surface Area
55.12
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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