Molecule

ID:75857

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁ClN₂O₃
Molecular Mass
288.77044
Exact Mass
288.12407022
Charge
0
InChI
InChI=1S/C13H18N2O2.ClH.H2O/c1-14-7-4-8-15(10-9-14)12-6-3-2-5-11(12)13(16)17;;/h2-3,5-6H,4,7-10H2,1H3,(H,16,17);1H;1H2
InChIKey
AFAHTAZSQNNTQZ-UHFFFAOYSA-N
Canonic Smiles
CN1CCCN(CC1)c1ccccc1C(=O)O.O.Cl
Isomeric Smiles
N1(c2ccccc2C(=O)O)CCN(C)CCC1.Cl.O
Calculated Properties
JChem
Acid pKa
4.306672
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0955878
LogD (pH = 7.4)
-1.0864905
Log P
-1.0790619
Molar Refractivity
68.6583
Polarizability
25.638577
Polar Surface Area
43.78
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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