Molecule

ID:124292

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇ClN₂O₂
Molecular Mass
280.74998
Exact Mass
280.09785547
Charge
0
InChI
InChI=1S/C14H16N2O2.ClH/c17-14(18)11-4-3-5-12-13(11)10(8-15-12)9-16-6-1-2-7-16;/h3-5,8,15H,1-2,6-7,9H2,(H,17,18);1H
InChIKey
WVQYMOFFLBBFFO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc2c1c(c[nH]2)CN1CCCC1.Cl
Isomeric Smiles
c1(c2c(C(=O)O)cccc2[nH]c1)CN1CCCC1.Cl
Calculated Properties
JChem
Acid pKa
3.151798
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.6554314
LogD (pH = 7.4)
-0.65759933
Log P
-0.6544333
Molar Refractivity
70.4844
Polarizability
27.87023
Polar Surface Area
56.33
Rotatable Bonds
3
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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